b-initio

ackage
ienna

imulation

VASP the GUIDE

written by Georg Kresse and Jurgen

Furthmuller
Materialphysik,
Institut fur
Wien,
Universitat
Sensengasse 8, A-1130 Wien, Austria

Vienna, Mar h 1, 2007

This do ument an be retrieved from: http:// ms.mpi.univie.a .at/VASP/
Please he k se tion 1 for new features

Introdu tion
VASP is a omplex pa kage for performing ab-initio quantum-me hani al mole ular dynami s (MD) simulations using pseudopotentials or the proje tor-augmented wave method and a plane wave basis set. The approa h implemented in VASP
is based on the (nite-temperature) lo al-density approximation with the free energy as variational quantity and an exa t
evaluation of the instantaneous ele troni ground state at ea h MD time step. VASP uses ef ient matrix diagonalisation
s hemes and an ef ient Pulay/Broyden harge density mixing. These te hniques avoid all problems possibly o urring in
the original Car-Parrinello method, whi h is based on the simultaneous integration of ele troni and ioni equations of motion. The intera tion between ions and ele trons is des ribed by ultra-soft Vanderbilt pseudopotentials (US-PP) or by the
proje tor-augmented wave (PAW) method. US-PP (and the PAW method) allow for a onsiderable redu tion of the number
of plane-waves per atom for transition metals and rst row elements. For es and the full stress tensor an be al ulated with
VASP and used to relax atoms into their instantaneous ground-state.
The VASP guide is written for experien ed user, although even beginners might nd it useful to read. The book is mainly
a referen e guide and explains most les and ontrol ags implemented in the ode. The book also tries to give an impression,
how VASP works. However, a more omplete des ription of the underlying algorithms an be found elsewhere. The guide
ontinues to grow as new features are added to the ode. It is therefore always possible that the version you hold in your
hands is outdated. Therefore, users might nd it useful to he k the online version of the VASP guide from time to time, to
learn about new features added to the ode.
Here is a short summary of some highlights of the VASP ode:
 VASP uses the PAW method or ultra-soft pseudopotentials. Therefore the size of the basis-set an be kept very small

even for transition metals and rst row elements like C and O. Generally not more than 100 plane waves (PW) per atom
are required to des ribe bulk materials, in most ases even 50 PW per atom will be suf ient for a reliable des ription.

N 3 for some parts of the ode, where N is the number of

valen e ele trons in the system. In the VASP, the pre-fa tors for the ubi parts are almost negligible leading to an
ef ient s aling with respe t to system size. This is possible by evaluating the non lo al ontributions to the potentials
in real spa e and by keeping the number of orthogonalisations small. For systems with roughly 2000 ele troni bands,
the N 3 part be omes omparable to other parts. Hen e we expe t VASP to be useful for systems with up to 4000 valen e
ele trons.

 In any plane wave program, the exe ution time s ales like

 VASP uses a rather traditional and old fashioned self- onsisten y y le to al ulate the ele troni ground-state. The

ombination of this s heme with ef ient numeri al methods leads to an ef ient, robust and fast s heme for evaluating
the self- onsistent solution of the Kohn-Sham fun tional. The implemented iterative matrix diagonalisation s hemes
(RMM-DISS, and blo ked Davidson) are probably among the fastest s hemes urrently available.

 VASP in ludes a full featured symmetry ode whi h determines the symmetry of arbitrary ongurations automati ally.
 The symmetry ode is also used to set up the Monkhorst Pa k spe ial points allowing an ef ient al ulation of bulk

materials, symmetri lusters. The integration of the band-stru ture energy over the Brillouin zone is performed with
smearing or tetrahedron methods. For the tetrahedron method, Blo hl's orre tions, whi h remove the quadrati error
of the linear tetrahedron method, an be used resulting in a fast onvergen e speed with respe t to the number of spe ial
points.

 VASP runs equally well on super-s alar pro essors, ve tor omputers and parallel omputers. Presently support for the

following platforms is offered:

Pentium II, III, IV and Athlon based PC's under LINUX

only the Portland group ompiler and the Intel Fortran ompiler are supported (http://www.pgroup. om/ and
ftp://ftp.pgroup. om/x86)
DEC Alpha (TRUE 64, and Linux)

(for a performan e prole of these ma hines have a look at the Se tion 3.8). In addition, makeles for the following
platforms are supplied. Sin e we do not have a ess to most of these ma hines, support for these platforms is usually not
available (the value in bra kets indi ates whether is likely that VASP runs without problems: ++ no problems ex ellent
performan e; + usually no problems; 0 presently unknown; - unlikely):

IBM RS6000 (++)

IBM-SP2 (++)

SGI Power Challenge, Origin 2000, Origin 200 (+)

Cray T3D and T3E (+)
Cray ve tor ma hines (+)
NEC ve tor ma hines (+)
Fujitsu ve tor ma hines (0)
HP (PA-RISC), and other models (0)
SUN (-)

The following platforms are not well suited for the exe ution of VASP.

SUN

For these platforms makeles are distributed, but we an not offer help, if the ompilations fails or if the exe utable
rashes during exe ution. Please do not order VASP if this is the only platform available to you.

CONTENTS

Contents
1

New features added

1.1
1.2
1.3
1.4
1.5

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12
12
13
13

How to obtain the VASP pa kage . . . . . . . . . . . . . . . . . . . . . . .

Installation of VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Compiling and maintaining VASP . . . . . . . . . . . . . . . . . . . . . .
Updating VASP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pre- ompiler ags overview, parallel version and Gamma point only version
3.5.1 single BLAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.2 ve tor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.3 essl . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.4 NOZTRMM . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.5 REAL to DBLE (VASP.3.X only) . . . . . . . . . . . . . . . . . .
3.5.6 NGXhalf, NGZhalf . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.7 wNGXhalf, wNGZhalf . . . . . . . . . . . . . . . . . . . . . . . .
3.5.8 debug . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.9 noSTOPCAR . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.10 F90 T3D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.11 MY TINY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.12 avoidallo . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.13 pro loop . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.14 WAVECAR double . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.15 MPI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.16 MPI CHAIN . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.17 use olle tive . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.18 MPI BLOCK . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.19 T3D SMA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.20 s aLAPACK . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.21 CRAY MPP . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Compiling VASP.4.X, f90 ompilers . . . . . . . . . . . . . . . . . . . . .
Performan e optimisation of VASP . . . . . . . . . . . . . . . . . . . . . .
Performan e prole of some ma hines, buyers guide . . . . . . . . . . . .
Performan e of serial ode . . . . . . . . . . . . . . . . . . . . . . . . . .
Performan e of parallel ode on T3D . . . . . . . . . . . . . . . . . . . . .

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16
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31
32
32
33
33

2.1 History of VASP . . . . . . . . . . .

2.2 Outline of the stru ture of the program
2.3 Tutorial, rst steps . . . . . . . . . .
2.3.1 diamond . . . . . . . . . . .

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The installation of VASP

3.1
3.2
3.3
3.4
3.5

Parallelization of VASP.4

4.1
4.2
4.3
4.4
4.5

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VASP an introdu tion

3.6
3.7
3.8
3.9
3.10
4

VASP.4.4 (for users upgrading from VASP.4.3)

VASP 4.4.4 and VASP.4.4.5 . . . . . . . . . . .
VASP 4.5 . . . . . . . . . . . . . . . . . . . .
VASP 4.6 . . . . . . . . . . . . . . . . . . . .
VASP 5 . . . . . . . . . . . . . . . . . . . . .

Fortan 90 and VASP . . . . . . . . . . . . . . . . . . . . . .

Most important Stru tures and types in VASP.4.2 . . . . . . .
Parallelization of VASP.4.x . . . . . . . . . . . . . . . . . . .
Files in parallel version and serial version . . . . . . . . . . .
Restri tions in VASP.4.X and restri tions due to parallelization

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12

16

31

CONTENTS
5

Files used by VASP

5.1
5.2
5.3
5.4
5.5

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35
35
35
36
36
36
37
38
40
40
40
41
42
42
43
43
43
44
44
45
45
45
45
45
45
46
46

6.1 All parameters (or at least most) . . . . . . . . . . . . . . . . .

6.2 Frequently used settings in the INCAR le . . . . . . . . . . . .
6.2.1 Stati al ulations . . . . . . . . . . . . . . . . . . . .
6.2.2 Continuation of a al ulation . . . . . . . . . . . . . . .
6.2.3 Re ommended minimum setup . . . . . . . . . . . . .
6.2.4 Ef ient relaxation from an unreasonable starting guess
6.2.5 Ef ient relaxation from a pre- onverged starting guess
6.2.6 Mole ular dynami s . . . . . . . . . . . . . . . . . . .
6.2.7 Making the al ulations faster . . . . . . . . . . . . . .
6.3 NGX, NGY, NGZ and NGXF, NGYF, NGZF-tags . . . . . . . . . . . .
6.4 NBANDS-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.5 NBLK-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.6 SYSTEM-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.7 NWRITE-tag . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.8 ENCUT-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.9 ENAUG-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.10 PREC-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.11 ISPIN-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.12 MAGMOM-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.13 ISTART-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.14 ICHARG-tag . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.15 INIWAV-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.16 NELM,NELMIN and NELMDL-tag . . . . . . . . . . . . . . .
6.17 EDIFF-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.18 EDIFFG-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.19 NSW-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.20 NBLOCK and KBLOCK-tag . . . . . . . . . . . . . . . . . . .
6.21 IBRION-tag, NFREE-tag . . . . . . . . . . . . . . . . . . . . . .

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47
49
49
49
49
49
50
50
50
50
50
50
51
51
52
52
52
53
54
54
55
56
56
57
57
57
57
58

The INCAR File

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34

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5.6
5.7
5.8
5.9
5.10
5.11
5.12
5.13
5.14
5.15
5.16
5.17
5.18
5.19
5.20
5.21
5.22
5.23

INCAR le . . . . . . . . . . . . . . . . . . . . . . . .
STOPCAR le . . . . . . . . . . . . . . . . . . . . . .
stdout, and OSZICAR-le . . . . . . . . . . . . . . . .
POTCAR le . . . . . . . . . . . . . . . . . . . . . . .
KPOINTS le . . . . . . . . . . . . . . . . . . . . . . .
5.5.1 Entering all k-points expli itly . . . . . . . . . .
5.5.2 Strings of k-points for bandstru ture al ulations
5.5.3 Automati k-mesh generation . . . . . . . . . .
5.5.4 hexagonal latti es . . . . . . . . . . . . . . . . .
IBZKPT le . . . . . . . . . . . . . . . . . . . . . . . .
POSCAR le . . . . . . . . . . . . . . . . . . . . . . .
CONTCAR le . . . . . . . . . . . . . . . . . . . . . .
EXHCAR le . . . . . . . . . . . . . . . . . . . . . . .
CHGCAR le . . . . . . . . . . . . . . . . . . . . . . .
CHG le . . . . . . . . . . . . . . . . . . . . . . . . . .
WAVECAR le . . . . . . . . . . . . . . . . . . . . . .
TMPCAR le . . . . . . . . . . . . . . . . . . . . . . .
EIGENVALUE le . . . . . . . . . . . . . . . . . . . .
DOSCAR le . . . . . . . . . . . . . . . . . . . . . . .
PROCAR le . . . . . . . . . . . . . . . . . . . . . . .
PCDAT le . . . . . . . . . . . . . . . . . . . . . . . .
XDATCAR le . . . . . . . . . . . . . . . . . . . . . .
LOCPOT le . . . . . . . . . . . . . . . . . . . . . . .
ELFCAR le . . . . . . . . . . . . . . . . . . . . . . .
PROOUT le . . . . . . . . . . . . . . . . . . . . . . .
makeparam utility . . . . . . . . . . . . . . . . . . . . .
Memory requirements . . . . . . . . . . . . . . . . . . .

47

CONTENTS

6.22
6.23
6.24
6.25
6.26
6.27
6.28
6.29
6.30
6.31
6.32
6.33
6.34
6.35
6.36
6.37
6.38
6.39
6.40
6.41
6.42
6.43
6.44
6.45
6.46
6.47
6.48
6.49
6.50
6.51
6.52
6.53
6.54
6.55
6.56
6.57
6.58
6.59
6.60
6.61
6.62
6.63

6.21.1 IBRION=-1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.21.2 IBRION=0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.21.3 IBRION=1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.21.4 IBRION=2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.21.5 IBRION=3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.21.6 IBRION=5 and IBRION=6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.21.7 IBRION=7 and IBRION=8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.21.8 IBRION some general omments (ISIF, POTIM) . . . . . . . . . . . . . . . . . .
POTIM-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
ISIF-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
PSTRESS-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
IWAVPR-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
ISYM-tag and SYMPREC-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
LCORR-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
TEBEG, TEEND-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
SMASS-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
NPACO and APACO-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
POMASS, ZVAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
RWIGS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
LORBIT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
NELECT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
NUPDOWN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
EMIN, EMAX, NEDOS tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
ISMEAR, SIGMA, FERWE, FERDO tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
LREAL-tag (and ROPT-tag) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
GGA-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
VOSKOWN-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
DIPOL-tag (VASP.3.2 only) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
ALGO-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
IALGO, and LDIAG-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
NSIM - tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Mixing-tags . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
WEIMIN, EBREAK, DEPER -tags . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
TIME-tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
LWAVE,LCHARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
LVTOT-tag, and ore level shifts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
LELF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Parallelisation: NPAR swit h, and LPLANE swit h . . . . . . . . . . . . . . . . . . . .
LASYNC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Ls aLAPACK, Ls aLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Elasti band method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
PAW ontrol tags . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Monopole, Dipole and Quadrupole orre tions . . . . . . . . . . . . . . . . . . . . . . .
Dipole orre tions for defe ts in solids . . . . . . . . . . . . . . . . . . . . . . . . . . .
Band de omposed hargedensity (parameters) . . . . . . . . . . . . . . . . . . . . . . .
Berry phase al ulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.59.1 LBERRY, IGPAR, NPPSTR, DIPOL tags . . . . . . . . . . . . . . . . . . . . . . . .
6.59.2 An example: The uorine displa ement dipole (Born effe tive harge) in NaF . .
Non- ollinear al ulations and spin orbit oupling . . . . . . . . . . . . . . . . . . . . .
6.60.1 LNONCOLLINEAR tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.60.2 LSORBIT tag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Constraining the dire tion of magneti moments . . . . . . . . . . . . . . . . . . . . . .
On site Coulomb intera tion: L(S)DA+U . . . . . . . . . . . . . . . . . . . . . . . . . .
HF type al ulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.63.1 Introdu tion: HF fun tional . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.63.2 LHFCALC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.63.3 Amount of exa t/DFT ex hange and orrelation : AEXX, AGGAX, AGGAC and ALDAC
6.63.4 ENCUTFOCK: FFT grid in the HF related routines . . . . . . . . . . . . . . . . . .

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58
58
58
58
59
59
61
61
61
62
62
62
63
64
64
65
65
65
66
66
67
67
67
67
69
71
71
71
72
72
75
75
78
78
78
78
79
79
80
80
81
82
82
84
86
87
87
87
89
89
89
91
92
94
94
94
95
95

CONTENTS

6.63.5 HFLMAX . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.63.6 HFSCREEN and LTHOMAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.63.7 NKRED, NKREDX, NKREDY, NKREDZ and EVENONLY, ODDONLY . . . . . . . . . . . . . . . . . . . . . .
6.63.8 Typi al HF type al ulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.64 Opti al properties and density fun tional perturbation theory (PT) . . . . . . . . . . . . . . . . . . . . . . .
6.64.1 LOPTICS: frequen y dependent diele tri matrix . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.64.2 CSHIFT: omplex shift in Kramers-Kronig transformation . . . . . . . . . . . . . . . . . . . . . . .
6.64.3 LNABLA: transversal gauge . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.64.4 LEPSILON: stati diele tri matrix, ion- lamped piezoele tri tensor and the Born effe tive harges
using density fun tional perturbation theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.64.5 LRPA: lo al eld effe ts on the Hartree level (RPA) . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.64.6 Vibrational frequen ies, relaxed-ion stati diele tri tensor and relaxed-ion piezoele tri tensor . . . .
6.65 Frequen y dependent GW al ulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.1 ALGO for response fun tions and GW al ulations . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.2 NOMEGA, NOMEGAR number of frequen y points . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.3 LSPECTRAL: use the spe tral method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.4 OMEGAMAX, OMEGATL and CSHIFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.5 ENCUTGW energy utoff for response fun tion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.6 ODDONLYGW and EVENONLYGW: redu ing the k-grid for the response fun tions . . . . . . . . . . . . .
6.65.7 LSELFENERGY: the frequen y dependent self energy . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.8 LWAVE: self onsistent GW . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.9 Re ipy for G0 W0 al ulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.10 Re ipy for self onsistent GW al ulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.11 Re ipy for partially self onsistent GW0 al ulations . . . . . . . . . . . . . . . . . . . . . . . . . .
6.65.12 Using the GW routines for the determination of frequen y dependent diele tri matrix . . . . . . . .
6.66 Not enough memory, what to do . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7

Theoreti al Ba kground

7.1 Algorithms used in VASP to al ulate the ele troni groundstate . . . . . . . . . . . . . . . .

7.1.1 Pre onditioning . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1.2 Simple Davidson iteration s heme . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1.3 Single band, steepest des ent s heme . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1.4 Ef ient single band eigenvalue-minimization . . . . . . . . . . . . . . . . . . . . . .
7.1.5 Conjugate gradient optimization . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1.6 Implemented Davidson-blo k iteration s heme . . . . . . . . . . . . . . . . . . . . .
7.1.7 Residual minimization s heme, dire t inversion in the iterative subspa e (RMM-DIIS)
7.2 Wrap-around errors onvolutions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.3 Non-self onsistent Harris-Foulkes fun tional . . . . . . . . . . . . . . . . . . . . . . . . . .
7.4 Partial o upan ies, different methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.4.1 Linear tetrahedron method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.4.2 Finite temperature approa hes smearing methods . . . . . . . . . . . . . . . . . .
7.4.3 Improved fun tional form for f method of Methfessel and Paxton . . . . . . . . .
7.5 For es . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.6 Volume vs. energy, volume relaxations, Pulay Stress . . . . . . . . . . . . . . . . . . . . . . .
7.6.1 How to al ulate the Pulay stress . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.6.2 A urate bulk relaxations with internal parameters (one) . . . . . . . . . . . . . . . .
7.6.3 A urate bulk relaxations with internal parameters (two) . . . . . . . . . . . . . . . .
7.6.4 FAQ: Why is my energy vs. volume plot jagged . . . . . . . . . . . . . . . . . . . . .
The most important parameters, sour e of errors

8.1
8.2
8.3
8.4
8.5
8.6

Number of bands NBANDS . . . . . . . . . . . . . .

High quality quantitative versus qualitative al ulations
What kind of te hni al errors do exist, overview . . .
Energy ut-off ENCUT, and FFT-mesh . . . . . . . . .
When to set ENCUT (and ENAUG) by hand . . . . . .
Number of k-points, and method for smearing . . . . .

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95
96
97
98
98
98
99
99
99
101
101
101
101
101
102
102
102
103
103
103
104
104
105
105
106
106

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106
107
107
109
109
109
109
110
110
112
112
112
113
113
114
114
115
115
116
116

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117
117
117
118
119
119

116

CONTENTS

9 Examples
9.1 Simple bulk al ulations . . . . . . . . . . . . . . . . . . . . .
9.2 Bulk al ulations with internal parameters . . . . . . . . . . . .
9.3 A urate DOS and Band-stru ture al ulations . . . . . . . . .
9.4 Atoms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.5 Determining the groundstate energ of atoms . . . . . . . . . . .
9.6 Dimers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.7 Mole ular Dynami s . . . . . . . . . . . . . . . . . . . . . .
9.8 Simulated annealing . . . . . . . . . . . . . . . . . . . . . . . .
9.9 Relaxation . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.10 Surfa e al ulations . . . . . . . . . . . . . . . . . . . . . . . .
9.10.1 1. Step: Bulk al ulation . . . . . . . . . . . . . . . . .
9.10.2 2. Step: FFT-meshes and k-points for surfa e al ulation
9.10.3 3. Step: Number of bulk and va uum layers . . . . . . .
9.11 Latti e dynami s, via the for e onstant approa h . . . . . . . .

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120
120
122
123
124
126
127
128
128
129
129
129
129
130
130

10 Pseudopotentials supplied with the VASP pa kage

10.1 Two versions of PP, whi h one should be used .
10.2 The PAW potentials . . . . . . . . . . . . . . .
10.2.1 1st row elements . . . . . . . . . . . .
10.2.2 Alkali and alkali-earth elements . . . .
10.2.3 d -elements . . . . . . . . . . . . . . .
10.2.4 p-elements, ex luding rst row . . . . .
10.2.5 f -elements . . . . . . . . . . . . . . .

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131
132
132
133
133
133
134
134

11 The pseudopotential generation pa kage

11.1 V RHFIN, V RHFOUT V TABIN AND V TABOUT le .
11.2 PSCTR . . . . . . . . . . . . . . . . . . . . . . . . . . .
11.3 Default energy utoff . . . . . . . . . . . . . . . . . . . .
11.4 TAGS for the rhfsps program . . . . . . . . . . . . . . . .
11.4.1 TITEL-tag . . . . . . . . . . . . . . . . . . . . .
11.4.2 NWRITE-tag . . . . . . . . . . . . . . . . . . . .
11.4.3 LULTRA-tag . . . . . . . . . . . . . . . . . . . .
11.4.4 RPACOR-tag . . . . . . . . . . . . . . . . . . . .
11.4.5 IUNSCR-tag . . . . . . . . . . . . . . . . . . . .
11.4.6 RCUT-tag . . . . . . . . . . . . . . . . . . . . . .
11.4.7 RCORE-tag . . . . . . . . . . . . . . . . . . . . .
11.4.8 RWIGS-tag . . . . . . . . . . . . . . . . . . . . .
11.4.9 XLAMBDA, XM, HOCHN -tags . . . . . . . . .
11.4.10 QRYD, LCONT, NMAX1, NMAX2 parameters .
11.4.11 Des ription se tion of the PSCTR le . . . . . . .
11.5 TAGS for the fourpot3 program . . . . . . . . . . . . . . .
11.5.1 ICORE, RCLOC tags . . . . . . . . . . . . . . . .
11.5.2 MD, NFFT tags . . . . . . . . . . . . . . . . . . .
11.5.3 NQL, DELQL tags . . . . . . . . . . . . . . . . .
11.5.4 NQNL, NQNNL, DELQNL tags . . . . . . . . . .
11.5.5 RWIGS, NE, EFORM, ETO tags . . . . . . . . . .
11.5.6 RMAX, RDEP, QCUT, QGAM tags . . . . . . . .
11.6 PSOUT le . . . . . . . . . . . . . . . . . . . . . . . . .
11.7 FOUROUT le . . . . . . . . . . . . . . . . . . . . . . .
11.8 DDE le . . . . . . . . . . . . . . . . . . . . . . . . . . .

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134
135
136
136
137
137
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138
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139
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140
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140
140
140
141
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142
143

12 General re ommendations for the PSCTR les

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144

CONTENTS
13 Example PSCTR les
13.1 Potassium pseudopotential
13.2 Vanadium pseudopotential
13.3 Palladium pseudopotential
13.4 Carbon pseudopotential . .
13.5 Hydrogen pseudopotential

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144
144
144
145
145
146

14 Important hints for programmers

146

15 FAQ

148

NEW FEATURES ADDED

1 New features added

This se tion highlights new and important features of the VASP ode. If you upgrade VASP to a new release you might nd
this se tion useful. However, a new user an usually skip this se tion.
1.1

VASP.4.4 (for users upgrading from VASP.4.3)

The pre ision of the for es was in reased from 4 to 7-8 signi ant digits. In the previous version, 1st order nite differen es
were used to al ulate ertain omponents of the for es. In the new version, entral differen es are used in all pla es.
A new ag was introdu ed, to ontrol the behaviour of the mixer. It is alled MAXMIX, and spe ies the maximum number
of iterations stored in the mixer. If MAXMIX is set to a positive value (for example 40), the mixer is not reset when the ions are
moved. This an redu e the number of ele troni steps during mole ular dynami s (MD) and ioni relaxations. Please read
se tion 6.45 to nd more information. In addition in VASP.4.4, an improved harge density predi tion (based on a quadrati
extrapolation of the bond harge) was implemented by Dario Alfe, whi h also redu es the number of iterations during MD
simulations.
The RMM-DIIS algorithm has been rewritten to run in a blo ked mode (i.e. several bands are optimised at the same time).
This allows to use matrix-matrix operations instead of matrix-ve tor operation for the evaluations of the non-lo al proje tion
operators in real spa e, and might speed up al ulations on some ma hines (see se tion 6.44). The start up phase of the
RMM-DIIS algorithm was also rewritten. In the new version eight, non self- onsistent steps are performed, and in ea h step
ea h band is optimised using a steepest des ent algorithm. The new version is signi antly more reliable.
A new real spa e proje tion s heme was implemented in VASP. It an redu e the omputational requirements of the real
spa e proje tion s heme by 10-30 %. This new s heme is sele ted by spe ifying LREAL=Auto or LREAL=A in the INCAR le.
Per default, the s heme also sear hes automati ally for an optimised real spa e utoff and makes the spe i ation of the ag
ROPT unne essary (see se tion 6.38). (If LREAL=A is used, the ROPT line must be removed from the INCAR le to a tivate the
automati sear h).
VASP.4.4 is also the rst version whi h supports the PAW method. However, data sets will not be released before the end
of the year 2000 (ex ept for sele ted long time VASP users, oauthor-ship in the rst PAW paper is required). VASP.4.4
ontains also all les required for the parallel exe ution, and is hen e the rst of ial parallel version of VASP.
In VASP.4.4, the spring onstant is redened for the nudged elasti band method. In the old version, the spring onstant
had to be halved, when the number of images was doubled. Now it should remain onstant when the number of images is
hanged. The default value for the spring onstant is now SPRING=-5, whi h is a sensible hoi e in most ases.
VASP.4.4 now allows to perform damped mole ular dynami s, by setting the SMASS tag in the INCAR le. Although
this feature was do umented before (see also Se . 6.21), it was not working properly in previous releases. For reasons of
onsisten y, the time step (POTIM) has been redened for damped mole ular dynami s. The POTIM parameter in the INCAR
les should be hanged to
POTIM = old POTIM / 2

when IBRION=3 is used.

Now, for IBRION=1, the number of degrees of freedom (NFREE) an be spe ied allowing a better ontrol of IBRION=1
(see Se . 6.21).
Up to VASP.4.4.2, for MD the temperature, was dened as T = 2  Ekineti =(3Nions ) In fa t, this denition is not quite
orre t, and one should have used T = 2  Ekineti =(3(Nions 1)) (translational invarian e of the Hamiltonian). As already
pointed out in the VASP guide, this meant that all al ulations were effe tively done at too high temperatures. The orre t
(new) denition is used starting from VASP.4.4.3. To obtain the old behaviour one has to set
TEBEG = TEBEG(old) * NIONS / (NIONS-1)

Sele tive dynami s are now orre tly supported even during MD (the temperature is for instan e orre tly evaluated), ant one
an now freeze a sele ted number of ions during the MD.
1.2

VASP 4.4.4 and VASP.4.4.5

Basi support of the al ulation of opti al properties is now supplied in VASP (the operator < f jjf > is al ulated).
Sin e no do umentation is available presently, please he k the opti s.F subroutine. The required post pro essing les are
available from Jurgen Furthmuller upon request.
The MAGMOM line is now inspe ted, and symmetry operations whi h are not ompatible to MAGMOM are removed (see Se .
6.12).
The average ele trostati potential in the region of the ore an be evaluated now. This allows to estimate ore level shift
in the initial state approximation (see Se . 6.49)
i

10

NEW FEATURES ADDED

Polarisation al ulations using the Berry phase approa h were added to VASP by Martijn Marsman. Presently no do umentation is available (see Se . 6.59).
Please also he k the README le of the latest VASP release to learn about bug xes and other hanges.
1.3

VASP 4.5

The major ode improvement is the in lusion of spinors in the VASP ode. It is now possible to treat non ollinear magneti
stru tures and spin-orbit oupling on a fully self- onsistent basis (see se tion 6.60)
An automati way to al ulate for e onstants and vibrational frequen ies using nite differen es has been implemented
(see Se . 6.21).
For opyright reasons, VASP.4.5 does not support IALGO=8 (M. Teter, Corning and M. Payne hold an US Patent on
this algorithm). As a faster and equally reliable substitute for IALGO=8 a Davidson like algorithm has been implemented
(IALGO=38). In addition, it is now possible to sele t the algorithm using ALGO=Normal, Fast or Very Fast (see Se . 6.42 for
details).
VASP.4.5 also treats the unbalan ed latti e ve tors differently than VASP.4.4. In VASP.4.4, the harge density at unbalan ed latti e ve tors was set to zero. But, in ombination with US-PPs and PAW potentials, this has signi ant disadvantages
for an a urate des ription of wavefun tions in the va uum (STM images). Therefore, the harge at unbalan ed latti e ve tors
is not zeroed in VASP.4.5. To for e a behaviour ompatible to VASP.4.4, the ag LCOMPAT=.TRUE. an be set in the INCAR
le (in VASP.4.4 this ag was used to obtain ompatability to VASP.3.2, please do not set this ag if you use VASP.4.4, ex ept
if you need ompatibility to VASP.3.2).
Additionally, a subtle mistake in the real spa e proje tion s heme (LREAL=.T., LREAL=O, and LREAL=A) was removed in
VASP.4.5.4 and older releases. The real spa e proje tors are zero beyond a ertain radial utoff r (line Optimized for a
Real-spa e Cutoff X.XX Angstroem in the OUTCAR le). Versions before VASP.4.5.4, however, in orre tly extrapolate the
real spa e proje tion operators beyond this utoff up to r /100*101. As a result the pre ision of VASP was slightly redu ed
when using real spa e proje tors. VASP.4.5.4 and newer releases have removed this error. Usually the energy differs only by
1 meV per atom, but in some ases the error an be up to a few meV per atom. Again ompatibility to VASP.4.4 an be for ed
by simply setting LCOMPAT=.TRUE. For the few users, who used already VASP.4.5.3, it is possible to obtain ompatibility to
that version, by setting only LREAL COMPAT=.TRUE. (presently the default is in fa t in any ase LREAL COMPAT=.TRUE.)
Another hange on erns the WAVECAR le. To make them smaller, VASP.4.5 writes the WAVECAR le in single pre ision.
VASP.4.5 is still able to read WAVECAR les generated by VASP.4.4, but VASP.4.4 is not able to read les generated by
VASP.4.5. If this behaviour is disliked, the pre- ompiler ag WAVECAR double an be spe ied in the makeles (Se . 3.5.14).
Finally, the MPI ommuni ation layer and the parallel fast Fourier transformation (FFT) routines have been rewritten to
perform optimally on workstation lusters onne ted by a Fast or Gigabit Ethernet. Usually you an expe t a performan e
improvements of 10-20% with VASP.4.5. Additionally on one pro essor, the parallel version of VASP.4.5 is now as fast as
the serial version.
rl

rl

1.4

VASP 4.6

Presently VASP.4.6 is pretty identi al to VASP.4.5. The most important differen e is that LREAL COMPAT defaults now to
LREAL COMPAT=.FALSE. (see above). L(S)DA+U now also works orre tly for f -elements. In addition, LDA+U is now
supported (i.e. no ex hange splitting in the LDA part). VASP.4.6 also reports the orbital moment. In any ase, several tiny
bugs in the spin orbit oupling have been removed in this version.
VASP.4.6 also generates a new output le with the name vasprun.xml. This output will be used in ombination with the
new vasp utility p4v (python for vasp). More will be announ ed later.
1.5

VASP 5

VASP.5 is urrently not distributed, expe ted release date not before 2007.

VASP.5 is a signi ant update from vasp.4.X. Internally it has been rewritten to separate the data representation from
algorithms. With the new version it will be possible to implement different basis sets (for instan e nite elements) without a
major ode rewrite.
VASP.5 supports or will support a large number of additional features (for internal tests vasp.5.1.21 is presently available):
 Opti al properties, in parti ular the real and imaginary part of the frequen y dependent diele tri fun tion are supported

(beta stage). (Se . 6.64.1).

 Linear response with respe t to an external eld and with respe t to the ioni positions is supported (beta stage) (Se .

6.64.4).

NEW FEATURES ADDED

11

Most se ond order response fun tions, su h as internal strain tensor, piezoele tri tensor, Born effe tive harges,
interatomi for e onstants (alpha stage).

Exa t ex hange and hybrid fun tionals (PBE0) are supported both in the G-point only version and for the full k-point
version. The k point sampling an be performed in the IRZ, be ause routines for the symmetrisation of the wavefun tions are now implemented. The estimated omputing requirements will however in rease dramati ally; expe t
something like two orders of magnitude (beta stage).




S reened ex hange (beta stage) and model GW in the COHSEX (alpha stage) will be supported.






Exa t ex hange in the framework of the optimized effe tive potential method will be supported (alpha stage, but unlikely to be ever released publi ly: rst very ex ited, later not so ex iting at all).
Full frequen y dependent GW at the speed of the plasmon pole model: fully parallel, very fast (beta stage, Si 128 bands,
6  6  6 k-points takes 500-1000 se onds on dual Opteron). Very affordable, indeed. (Se . 6.65).
Bethe-Salpether, TD-DFT and TD-HF for ex itons (alpha stage).
Relaxed ore PAW is supported (beta stage).
A new dire t optimization s heme for the KS fun tional is supported, whi h performs (almost) as fast and robust as the
harge density mixing s hemes (beta stage).

A new matrix diagonalisations routine will be implemented, whi h will s ale essentially like N 2 ( on ept exists, but
work not yet in progress).




Embedding in ele trostati point harges might be supported.

Finite elements might be supported (work not yet in progress).

VASP AN INTRODUCTION

12

2 VASP an introdu tion

2.1

History of VASP

A brief history of the development of VASP:

 VASP is based on a program initially written by Mike Payne at the MIT. Hen e, VASP has the same roots as the

CASTEP/CETEP ode, but bran hed from this root at a very early stage. At the time, the VASP development was
started the name CASTEP was not yet established. The CASTEP version upon whi h VASP is based only supported
lo al pseudopotentials and a Car-Parrinello type steepest des ent algorithm.

 July 1989: Jurgen Hafner brought the ode to Vienna after half a year stay in Cambridge.
 Sep. 1991: work on the VASP ode was started. At this time, in fa t, the CASTEP ode, was already further developed,

but VASP development was based on the old 1989 CASTEP version.

 O t. 1992: ultra-soft pseudopotentials were in luded in the ode, the self- onsisten y loop was introdu ed to treat

metals ef iently.

 Jan 1993: J. Furthmuller joined the group. He wrote the rst version of the Pulay/Broyden harge density mixer and

ontributed among other things the symmetry ode, the INCAR-reader and a fast 3d-FFT.

 Feb 1995: J. Furthmuller left Vienna. In the time due, VASP has got it's nal name, and had be ome a stable and
versatile tool for for ab initio al ulations.
 Sep. 1996: onversion to Fortran 90 (VASP.4.1). The MPI (message passing) parallelisation of the ode was started

at this time. J.M. Holender, who initially worked on the parallelisation, unfortunately opied the ommuni ation
kernels from CETEP to VASP. This was the se ond time developments originating from CASTEP were in luded in
VASP, whi h subsequently aused quite some understandable anger and uproar.

 Most of the work on the parallelisation was done in Keele, Staffordshire, UK by Georg Kresse. MPI parallelisation

was nished around January 1997. Around July 1998, the ommuni ation kernel was ompletely rewritten in order to
remove any CETEP remainders. Unfortunately, this meant giving up spe ial support for T3D/T3E shmem ommuni ation. Sin e that time VASP is no longer parti ularly ef ient on the T3D/T3E.

 July 1997-De . 1999: the proje tor augmented wave (PAW) method was implemented.

In addition, the following people have ontributed to the ode: The tetrahedron integration method was opied from a LMTO
program (original author unknown, but it might be Jepsen or Blo hl). The ommuni ation kernels were initially developed
by Peter Lo key at Daresbury (CETEP), but they have been subsequently modied ompletely. The kernel for the parallel
FFT was initially written by D. White and M. Payne, but it has been rewritten from s rat h around July 1998. Several parts
of VASP were o-developed by A. Ei hler, and other members of the group in Vienna. David Hobbs worked on the non
ollinear version. Martijn Marsman has written the routines for al ulating the polarisation using the Berry phase approa h,
spin spirals and Wannier fun tions. He also rewrote the LDA+U routines initially written by O. Bengone, and extended the
spin-orbit oupling to f ele trons. Robin Hirs hl implemented the Meta-GGA, and is urrently working on the Hartree-Fo k
support (together with Martijn Marsman and Adrian Rohrba h).
2.2

Outline of the stru ture of the program

VASP.4.X is a Fortran 90 program. This allows for dynami memory allo ation and a single exe utable whi h an be used
for any type of al ulation.
Generally the sour e ode and the pseudo potentials should reside in the following dire tories:
VASP/sr /vasp.4.lib
VASP/sr /vasp.4.X
VASP/pot/..
VASP/pot_GGA/..
VASP/potpaw/..
VASP/potpaw_GGA/..

13

VASP AN INTRODUCTION

The dire tory vasp.4.lib ontains sour e ode whi h rarely hanges and this dire tory usually does not require reinstallation upon updates. However, signi ant hanges in vasp.4.lib might be required, when adopting the ode to new
platforms. The dire tory vasp.4.X ontains the main Fortran 90 ode. The dire tories pot/ pot GGA/ (and possibly potpaw/
potpaw GGA/) hold the (ultrasoft) pseudopotentials and the proje tor augmented wave potentials respe tively. LDA versions
are supplied in the dire tories pot and potpaw, whereas GGA versions (Perdew, Wang 1991) are distributed in the dire tories
pot GGA and potpaw GGA. The sour e les and the pseudopotentials are available on a le server (see se tion 3.2).
Most al ulations will be done in a work dire tory, and before starting a al ulation, several les must be reated in this
dire tory. The most important input les are:
INCAR POTCAR POSCAR

KPOINTS

2.3 Tutorial, rst steps

If you have not installed VASP yet, please read se tion 3.2 now. The les ne essary for the al ulations dis ussed in the
tutorial an be found on the VASP le server (in tutor/...). The VASP exe utable must be available on your lo al ma hine
(ideally pla ed somewhere in your sear h path). If the term sear h path is unknown to you, you should stop reading this
se tion, and you should get a UNIX guide to learn more about the shell enviroment of UNIX.
2.3.1

diamond

Copy all les from the tutor/diamond dire tory to a work dire tory, and pro eed step by step:
1. The following four les are the entral input les, and must exist in the work dire tory before VASP an be ex euted.
Please, he k ea h of these les using an editor.

INCAR le
The INCAR le is the entral input le of VASP. It determines 'what to do and how to do it'. It is a tagged format

free-ASCII le: Ea h line onsists of a tag (i.e. a string) the equation sign '=' and one or several values. Defaults
are supplied for most parameters. Please he k the INCAR le supplied in the tutorial. It is longer than it must be.
A default for the energy utoff is for instan e given in the POTCAR le, and therefore usually not required in the
INCAR le. For this simple example however, the energy utoff is supplied in the INCAR le (and it is probably
wise to do this in most ases).
POSCAR
The POSCAR le ontains the positions of the ions. For the diamond example, the POSCAR le ontains the follow-

ing lines:

ubi diamond
3.7
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
dire t
0.0 0.0 0.0
0.25 0.25 0.25

omment line
universal s aling fa tor
first Bravais latti e ve tor
se ond Bravais latti e ve tor
third Bravais latti e ve tor
number of atoms per spe ies
dire t or art (only first letter is signifi ant)
positions

The positions an be given in dire t (fra tional) or Cartesian oordinates. In the se ond ase, positions will be
s aled by the universal s aling fa tor supplied in the se ond line. The latti e ve tors are always s aled by the
universal s aling fa tor.
KPOINTS
The KPOINTS les determines the k-points setting
4x4x4
0
Monkhorst
4 4 4
0 0 0

Comment
0 = automati generation of k-points
M use Monkhorst Pa k
grid 4x4x4
shift (usually 0 0 0)

The rst line is a omment. If the se ond line equals zero, k-points are generated automati ally using the
Monkhorst-Pa k's te hnique (rst hara ter in third line equals M). With the supplied KPOINTS le a 4  4  4
Monkhorst-Pa k grid is used for the al ulation.

VASP AN INTRODUCTION

14

POTCAR
The POTCAR le ontains the pseudopotentials (for more then one spe ies simply on- at POTCAR les using the
UNIX ommand at). The POTCAR le also ontains information about the atoms (i.e. their mass, their valen e,

the energy of the atomi referen e onguration for whi h the pseudopotential was reated et .).

2. Run VASP by typing

> vasp

Again this ommand will work properly only, if the vasp ex e utable is lo ated somewhere in the sear h path. The
sear h path is usually supplied in the PATH variable of your UNIX shell. For more details, the user is refered to a UNIX
manual.
After starting VASP, you will get a output similar to
VASP.4.4.3 10Jun99
POSCAR found : 1 types and
2 ions
LDA part: x -table for CA standard interpolation
file io ok, starting setup
WARNING: wrap around errors must be expe ted
entering main loop
N
E
dE
d eps
n g
rms
rms( )
CG : 1 0.1209934E+02 0.120E+02 -0.175E+03 165 0.475E+02
CG : 2 -0.1644093E+02 -0.285E+02 -0.661E+01 181 0.741E+01
CG : 3 -0.2047323E+02 -0.403E+01 -0.192E+00 173 0.992E+00 0.416E+00
CG : 4 -0.2002923E+02 0.444E+00 -0.915E-01 175 0.854E+00 0.601E-01
CG : 5 -0.2002815E+02 0.107E-02 -0.268E-03 178 0.475E-01 0.955E-02
CG : 6 -0.2002815E+02 0.116E-05 -0.307E-05 119 0.728E-02
1 F= -.20028156E+02 E0= -.20028156E+02 d E =0.000000E+00
writing wavefun tions

VASP uses a self- onsisten y y le with a Pulay mixer and an iterative matrix diagonalisation s heme to al ulate the
Kohn Sham (KS) ground-state. Ea h line orresponds to one ele troni step, and in ea h step the wavefun tions are
iteratively improved a little bit, and the harge density is rened on e. A opy of stdout (that's what you see on the
s reen) is also written to the le OSZICAR.
The olumns have the following meaning: Column N is ounter for the the ele troni iteration step, E is the urrent
free energy, dE the hange of the free energy between two steps, and d eps the hange of the band-stru ture energy.
The olumn n g indi ates how often the Hamilton operator is applied to the wavefun tions. The olumn rms gives the
initial norm of the residual ve tor (R = (H eS)jfi) summed over all o upied bands, and is an indi ation how well the
wavefun tions are onverged. Finally the olumn rms( ) indi ates the differen e between the input and output harge
density. During the rst ve steps, the density and the potentials are not updated to pre- onverge the wavefun tions
(therefore rms( ) is not shown). After the rst ve iterations, the update of the harge density starts. For the diamond
example, only three updates are required to obtain a suf iently a urate ground-state. The nal line shows the free
ele troni energy F after onvergen e has been rea hed.
More information (for instan e the for es and the stress tensor) an be found in the OUTCAR le. Please he k this le
in order to get an impression whi h information an be found on the OUTCAR le.
Another important le is the WAVECAR le whi h stores the nal wave fun tions. To speed up al ulations, VASP usually
tries to read this le upon startup. At the end of al ulations, the le is written (or if it exists overwritten).
3. To al ulate the equilibrium latti e onstant try to type ./run. The shell s ript run is a simple shell s ript, whi h runs
vasp for different latti e parameters. You an he k the ontents of this s ript with an editor.
4. Determine the equilibrium volume (for instan e using a quadrati t of the energy). The equilibrium latti e onstant
should be lose to 3.526.
5. Now set the equilibrium latti e onstant in the POSCAR le and move the ion lo ated at 0.25 0.25 0.25 to 0.24 0.24 0.24,
and relax it ba k to the equilibrium position using VASP. You have to add the lines
NSW
= 10 !
ISIF = 2 !
IBRION = 2 !

allow 10 steps
relax ions only
use CG algorithm

VASP AN INTRODUCTION

15

to the INCAR le. (At this point you might nd it helpful to read se tion 6.21).
In order to nd the minimum, VASP performs a line minimisations of the energy along the dire tion of the for es (see
6.21). The line minimisation, requires VASP to take a small trial step into the dire tion of the for e, then the total
energy is re-evaluated. From the energy hange and the initial and nal for es, VASP al ulates the position of the
minimum. For arbon, the automati ally hosen trial step is mu h too large, and VASP an run more ef iently, if the
parameter POTIM is set in the INCAR le:
POTIM = 0.1 !

redu e trial step

Do that and start on e again from a more exited stru ture (i.e. 0.20,0.20,0.20).
At the end of any job, VASP writes the nal positions to the le CONTCAR. This le has the same format as the POSCAR
le, and it is possible to ontinue a run, by opying CONTCAR to POSCAR and running VASP again.
6. As a nal exer ise, hange the latti e onstant in the POSCAR le to 3.40, and hange ISIF in the INCAR le to
ISIF = 3 ! relax ions + volume
POTIM = 0.1 ! you need to spe ify POTIM as well

and start on e again. If ISIF is set to 3, VASP relaxes the ioni positions and the ell volume.
Do not forget to he k the OUTCAR le from time to time.

The small differen e to the latti e onstant obtained

7. The nal latti e onstant will be quite a urate (around 3.510 A).
by tting the energy volume urve is due to the Pulay stress (see se tion 7.6): the stress tensor is only orre t if the
al ulations are fully onverged with respe t to the basis set. There are several possibilities to solve this problem:
8. In rease the plane wave utoff by 30% with respe t to the standard value in the INCAR le (ENMAX=550). Now the basis
set is almost onverged, and more a urate results for the latti e onstant an be obtained. Try this for arbon, and
in rease the a ura y of the ele troni ground-state al ulation by setting
EDIFF = 1E-7 ! very high a ura y required 10-7 eV

in the INCAR le. Start from the CONTCAR le of the last al ulation (i.e. opy CONTCAR to POSCAR).
9. The Pulay error is independent of the stru ture, so it an be evaluated on e and for ever using rst a large basis-set and
than a small one. Start at the equilibrium stru ture, with a high utoff (ENCUT=550). The stress tensor should be zero.
Then use the default utoff. The stress is now -43 kBar. This yields an estimation of the possible errors aused by the
basis set in ompleteness. (You might orre t the relaxation by setting
PSTRESS = -43 ! Pulay stress = -43 kB

in the INCAR le, but it is usually preferable to in rease ENCUT).

Hopefully this small example has given you an idea how VASP works.

THE INSTALLATION OF VASP

16

3 The installation of VASP

3.1

How to obtain the VASP pa kage

VASP is not publi -domain or share-ware, and will be distributed only after a li ense ontra t has been signed. Presently the
li ense fee for a ademi users is 3000 USD. Enquiries must be send to Jurgen Hafner (Juergen.Hafnerunivie.a .at).
The enquiry should ontain a short des ription of the short term resear h aims (less than half a page).
3.2

Installation of VASP

To install VASP, basi UNIX knowledge is required. The user should be a quainted with the tar, gzip, and ideally with the
make ommand of the UNIX environment.
VASP requires that the BLAS pa kage is installed on the omputer. This pa kage an be retrieved from many publi
domain servers, for instan e http://math-atlas.sour eforge.net, but if possible one should use an optimised BLAS
pa kage from the ma hine supplier (see se tion. 3.7).
To install VASP, reate a dire tory for VASP to reside in. We re ommend to use the dire tory
/VASP/sr

Then, retrieve the following les from the server:

vasp.4.X.X.tar.gz or vasp.4.X.X.tar.Z
vasp.4.lib.tar.gz or vasp.4.lib.tar.Z
ben hmark.tar.gz
ben h.Hg.tar.gz

The ftp server is lo ated at:

server
login
password
dire tory

ms.mpi.univie.a .at
vasp
is sent by email after the li ense ontra t has been signed
sr

The *.gz (gzip) les are generally smaller, but gzip is not installed on all ma hines.
At the same lo ation ( ms.mpi.univie.a .at), pseudopotentials for all s-, p- and d-elements an be found in the les
(pot/pot ar.date.tar and pot GGA/pot ar.date.tar). The tar le pot/pot ar.date.tar ontains ultrasoft pseudopotentials for the lo al density approximation (LDA). This le should be untared in a seperated dire tory, e.g. using the
ommands
d /VASP
mkdir pot
d pot
tar -xvf dire tory_of_downloaded_file/pot ar.date.tar

About 80 dire tories, all ontaining a le POTCAR.Z, are generated. The elements for whi h the potential le was generated an be re ognised by the name of the dire tory (e.g. Al, Si, Fe, et ). For more detail, we refer to se tion 10. The
pot GGA/pot ar.date.tar le ontains the pseudopotentials for gradient orre ted (Perdew Wang 91) al ulations and
should be untared in a different dire tory, e.g. using the ommands
d /VASP
mkdir pot_GGA
d pot_GAA
tar -xvf dire tory_of_downloaded_file/pot ar.date.tar

Potential les for the proje tor-augmented wave (PAW) method, are lo ated in a seperate a ount on the same ftp server:
server
login
password
dire tories

ms.mpi.univie.a .at
paw
is sent by email after the paw-li ense ontra t has been signed
potpaw and potpaw_GGA

17

THE INSTALLATION OF VASP

To untar these les, a similar pro edure as des ribed above should be used.
Do umentations on VASP (for instan e this le) might be found in the do / dire tory.
After the les vasp.4.X.X.tar.gz and vasp.4.lib.tar.gz have been retrieved from the le server, the installation
pro eeds along the following lines: First, un ompress the *.Z or *.gz les using un ompress or gunzip. Then untar the
vasp.*.tar les using e.g.:
gunzip vasp.4.X.X.tar.gz (or un ompress vasp.4.X.X.tar.Z)
tar -xvf vasp.4.X.X.tar
gunzip vasp.4.lib.tar.gz (or un ompress vasp.4.lib.tar.Z)
tar -xvf 4.4.lib.tar

Two dire tories are reated:

vasp.4.lib/
vasp.4.X.X/

Go to the vasp.4.lib dire tory, and opy the appropriate makefile.ma hine to Makefile:
d vasp.4.lib
p makefile.ma hine Makefile

You might hoose makefile.ma hine from the following list:

makefile. ray
makefile.linux_alpha
makefile.ne
makefile.sun
ray
de
hp
linux_abs
linux_alpha
linux_if _P4
linux_if _P4
linux_pg
ne
rs6000
sgi
sp2
sun
t3d
t3e
vpp

makefile.de
makefile.linux_if _P4
makefile.rs6000
makefile.t3d

makefile.hp
makefile.linux_if _ath
makefile.sgi
makefile.t3e

makefile.linux_abs
makefile.linux_pg
makefile.sp2
makefile.vpp

CRAY C90, J90, T90 (++)

DEC ALPHA, True 64 Unix (++)
HP PA (0)
Linux, Absoft ompiler (0)
Linux, Alpha pro essors fort ompiler (++)
Linux, Intel fortran ompiler (if ), P4 optimisation (++)
Linux, Intel fortran ompiler (if ), Athlon optimisation (++)
Linux, Portland group ompiler (++)
NEC ve tor omputer (+)
IBM AIX, xlf90 ompiler (++)
SGI, Origin 200/ 2000/ 3000, Power Challenge, O2 et . (+)
IBM SP2, possibly also usefull for RS6000 (++)
SUN, Ultraspar (-)
Cray/SGI T3D (+)
Cray/SGI T3E (+)
fujitsu VPP, VPX (0)

The value in bra kets indi ates whether is likely that VASP will ompile and exe ute without problems: ++ no problems; +
usually no problems; 0 presently unknown; - unlikely. Type
make

The ompilation should nish without errors, although warnings are possible. Go to the vasp.4.x dire tory. Copy the appropriated makefile.ma hine to Makefile. Now he k the rst 10-20 lines in the Makefile for additional hints. It is absolutely
required to follow these guidelines, sin e the exe utable might not work properly otherwise. If the Makefile suggests that
ertain routines must be ompiled with a lower optimisation, you an usually do this by inserting lines at the end of the
makele. For instan e
radial.o : radial.F
$(CPP)
$(F77) $(FFLAGS) -O1 $(INCS) - $*$(SUFFIX)

Finally, type
make

18

THE INSTALLATION OF VASP

again. It should be possible to nish again without errors (although numerous warnings are possible). If problems are en ountered during the ompilation, please make rst shure that you have followed exa tly the guidelines in the Makefile. If you
have done so, generate a bug report by typing the following ommands (bash or ksh):
make lean
make >bugreport 2>&1

If you use the sh or t sh, type:

make lean
make >& bugreport

Send, us the les Makefile, bugreport, the exa t operating system version, and the exa t ompiler version (see Se . 3.6).
Presently, we an solve problems only for the following platforms, sin e we do not have a ess to other operating systems:
makefile.de
makefile.linux_pg

makefile.linux_alpha
makefile.rs6000

makefile.linux_if _P4
makefile.sp2

makefile.linux_if _ath

Bug reports for the sun platform are rather useless. We know that vasp fails to work reliably on Sun ma hines, but this is
related to an utterly bad Fortran 90 ompiler. Any suggestions how to solve this problem are appri iated.
Mind: The VASP makeles assume that optimised BLAS pa kages are installed on the ma hine. The following BLAS libraries are linked in, if the standard makeles are used:
libessl.a
lib xml.a
libblas.a
libve lib.a
libs i.a
libmkl_p4

IBM RS6000, SP2, SP3 and SP4

True 64 Unix, and Alpha Linux
SGI
HP
CRAY C90
Intel P4, mkl performan e library

Usually these pa kages are spe ied in the line starting with
BLAS=

or in the line starting with

LIB=

If you do not have a ess to these optimized BLAS libraries, you an download the ATLAS based BLAS from

http://math-atlas.sour eforge.net. In this ase (and for most linux makeles), the BLAS line in the Makefile must

be ostumized manually. Additional BLAS related hints are dis ussed in se tion 3.7 and in some of the makeles.
Next step: Create a work dire tory, opy the ben h*.tar.gz les to this dire tory and untar the ben hmark.tar le.
gunzip <ben hmark.tar.gz | tar -xvf -

Then type
dire tory_where_VASP_resides/vasp

One should get the following results prompted to the s reen (VASP.4.5 and newer versions):
VASP.4.4.4 24.Feb 2000
POSCAR found : 1 types and
8 ions
WARNING: mass on POTCAR and INCAR are in ompatible
typ
1 Mass 63.5500000000000
63.5460000000000
----------------------------------------------------------------------------|
|
|
W
W
AA
RRRRR N
N II N
N GGGG !!!
|
|
W
W A A R
R NN N II NN N G
G !!!
|
|
W
W A
A R
R N N N II N N N G
!!!
|
|
W WW W AAAAAA RRRRR N N N II N N N G GGG !
|
|
WW WW A
A R R N NN II N NN G
G
|
|
W
W A
A R
R N
N II N
N GGGG !!!
|

THE INSTALLATION OF VASP

19

|
|
|
VASP found
21 degrees of freedom
|
|
the temperature will equal 2*E(kin)/ (degrees of freedom)
|
|
this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
|
The new definition is more onsistent
|
|
|
----------------------------------------------------------------------------file io ok, starting setup
WARNING: wrap around errors must be expe ted
predi tion of wavefun tions initialized
entering main loop
N
E
dE
d eps
n g
rms
rms( )
CG : 1 -0.88871893E+04 -0.88872E+04 -0.15902E+04 96 0.914E+02
CG : 2 -0.90140943E+04 -0.12691E+03 -0.93377E+02 126 0.142E+02
CG : 3 -0.90288324E+04 -0.14738E+02 -0.49449E+01 112 0.293E+01 0.175E+01
CG : 4 -0.90228639E+04 0.59686E+01 -0.28031E+01 100 0.264E+01 0.373E+00
CG : 5 -0.90228253E+04 0.38602E-01 -0.64323E-01 100 0.337E+00 0.141E+00
CG : 6 -0.90227973E+04 0.28000E-01 -0.90047E-02 99 0.131E+00 0.643E-01
CG : 7 -0.90227865E+04 0.10730E-01 -0.31225E-02 98 0.677E-01 0.180E-01
CG : 8 -0.90227861E+04 0.43257E-03 -0.13932E-03 98 0.169E-01 0.800E-02
CG : 9 -0.90227859E+04 0.23479E-03 -0.47878E-04 62 0.814E-02 0.362E-02
CG : 10 -0.90227858E+04 0.41776E-04 -0.10154E-04 51 0.514E-02
1 T= 2080. E= -.90209042E+04 F= -.90227859E+04 E0= -.90220337E+04
EK= 0.18817E+01 SP= 0.00E+00 SK= 0.57E-05
bond harge predi ted
N
E
dE
d eps
n g
rms
rms( )
CG : 1 -0.90226970E+04 -0.90227E+04 -0.32511E+00 96 0.935E+00
CG : 2 -0.90226997E+04 -0.27335E-02 -0.26667E-02 109 0.957E-01
CG : 3 -0.90226998E+04 -0.23857E-04 -0.23704E-04 57 0.741E-02 0.455E-01
CG : 4 -0.90226994E+04 0.34907E-03 -0.15696E-03 97 0.150E-01 0.121E-01
CG : 5 -0.90226992E+04 0.22898E-03 -0.54745E-04 75 0.915E-02 0.327E-02
CG : 6 -0.90226992E+04 0.13733E-04 -0.50646E-05 49 0.395E-02
2 T= 1984. E= -.90209039E+04 F= -.90226992E+04 E0= -.90219455E+04
EK= 0.17948E+01 SP= 0.42E-03 SK= 0.37E-04

The full output an be found in the le OSZICAR.ref 4.4.3.

If the output is orre t, you might move to ben h.Hg.tar (this is a small ben hmark indi ating the performan e of the
ma hine).
gunzip <ben h.Hg.tar.gz | tar -xvf dire tory_where_VASP_resides/vasp # this ommand will take 4-60 minutes
grep LOOP+ OUTCAR

The ben hmark requires 50 MBytes, and takes between 4-60 minutes. It is best if the ma hine is idle, but generally results are
also useful if this is not the ase. Mind that the last Typi al values for LOOP+ are shown indi ated in Se tion 3.8. The output
produ ed by this run an be found in the OSZICAR.ref le (version VASP.4.4.3) in the tar le.
3.3

Compiling and maintaining VASP

There are two dire tories in whi h VASP resides. vasp.4.lib holds les whi h hange rarely, but might require onsiderable
hanges for supporting new ma hines. vasp.4.x ontains the VASP ode, and hanges with every update.
There are also several utility and maintenan e programs that an be found in the vasp.4.x dire tory for instan e the
> makeparam

utility. These les are not automati ally reated and must be ompiled by hand, for instan e typing
> make makeparam

in the vasp.4.X dire tory.

THE INSTALLATION OF VASP

20

3.4 Updating VASP

Conne t to the server and get the latest vasp.4.X.X.tar.gz le. Un ompress the *.Z of *.gz les using un ompress or
gunzip. Untar the vasp.*.tar le using
tar -xvf vasp.X.X.X.tar

Mind: Make sure that you have removed or renamed the old vasp.4.X dire tory. Unpa king the latest version into an existing
vasp.4.x dire tory will usually ause problems during ompilation. Then pro eed as des ribed above.

3.5 Pre- ompiler ags overview, parallel version and Gamma point only version
To support different ma hines and different version VASP relies heavily on the C-pre- ompiler ( pp). The pp is used to reate
*.f les from the *.F les. Several ags an be passed to the pp to generate different versions of the *.f les: Following ags
are urrently supported:
single_BLAS
ve tor
essl
NGXhalf
NGZhalf
wNGXhalf
wNGZhalf
NOZTRMM
REAL_to_DBLE

single pre ision BLAS/LAPACK alls

ompile ve tor version
use ESSL all sequen e for DSYGV
harge density redu ed in X dire tion
harge density redu ed in Z dire tion
gamma point only redu ed in X dire tion
gamma point only redu ed in Z dire tion
do not use ZTRMM
hange REAL(X) to DBLE(X)

VASP.4 only:
debug
noSTOPCAR
F90_T3D
s aLAPACK
T3D_SMA
MY_TINY
USE_ERF
CACHE_SIZE
MPI
MPI_CHAIN
pro_loop
use_ olle tive
MPI_BLOCK
WAVECAR_double

gives more information during run

do not re-read STOPCAR file
ompile for T3D
use s aLAPACK (parallel version only)
use shmem ommuni ation on T3D instead of MPI
required a ura y in symmetry pa kage
use intrinsi error fun tion of ray mathlib
a he size used to optimise FFT's
ompile parallel version
serial version with nudged hain support (not supported)
uses DO loops instead of DGEMV
use olle tive MPI alls (VASP.4.5)
blo k the MPI alls (VASP.4.5)
use double pre ision WAVECAR files (VASP.4.5)

These ags are usually dened in the makele in the pp line with
-Dflag

Most of these ags are set properly in the platform dependent makeles, and therefore most users do not need to modify them.
To generate the parallel version however, modi ation of the makeles are required. Most makeles have a se tion starting
with
#----------------------------------------------------------------------#MPI VERSION
#-----------------------------------------------------------------------

If the the omment sign '#' is removed from the following lines, the parallel version of vasp is generated. Please mind, that if
you want to ompile the parallel version, you should either start from s rat h (by unpa king VASP from the tar le) or type
> tou h *.F
> make vasp

Finally, there are two ags that are of importan e for the all users. If wNGXhalf is set in the makele, a version of VASP
is ompiled that works at the G-point only. This version is 30-50% faster than the standard version. For the ompilation of a
parallel G-point only version, the ag wNGZhalf instead of wNGXhalf must be set. Again it must be stressed, that if one of
these ags is set in the makele, all Fortran les must be re ompiled. This an be done by unpa king the tar le or typing

THE INSTALLATION OF VASP

21

tou h *.F
make vasp

In the following se tion all pre- ompiler ags are briey des ribed.
3.5.1

single BLAS

This ag is required, if the ode is ompiled for a single pre ision ma hine. In this ase, the single pre ision version of
BLAS/LAPACK alls are used. Use this ag only on CRAY ve tor omputers.
3.5.2

ve tor

This ag should be set, if a ve tor ma hine is used. In this ase, ertain onstru tions whi h are not ve torisable are avoided,
resulting a ode whi h is usually faster on ve tor ma hines.
3.5.3

essl

Use this ag only if you are linking with ESSL before linking with LAPACK. ESSL uses a different alling sequen e for
DSYGV than LAPACK. (At the moment the makele for the RS 6000 links LAPACK before ESSL, so this ag is not
required).
3.5.4

NOZTRMM

If the LAPACK is not well optimised, the all to ZTRMM should be avoided, and repla ed by ZGEMM. This is done by
spe ifying NOZTRMM in the makele.
3.5.5

REAL to DBLE (VASP.3.X only)

This ag results in a hange of all REAL(X) alls to DBLE(X) alls, and is only required on SGI ma hines. On SGI ma hines
the REAL all is not automati ally augmented to the DBLE all if the auto-double ompiler ag (-r8) is used. This ag is no
longer required in VASP.4.
3.5.6

NGXhalf, NGZhalf

For harge densities and potentials, half the storage an be saved if one of these ags is used, sin e
A = A
and A = A :
q

(3.1)

To use a real to omplex FFT you must spe ify -DNGXhalf for the serial version and -DNGZhalf for the parallel version. If
-DNGXhalf is spe ied for the serial version the real to omplex FFT is simulated by a omplex to omplex FFT.
Mind: If this ag is hanged in the makele, re ompile all *.F les. This an be done typing
tou h *.F
make vasp
3.5.7

wNGXhalf, wNGZhalf

At the G-point half the storage for the wavefun tions an be saved if one of these ags is used be ause
C = C
and C = C
q

(3.2)

To use a real to omplex FFT you must spe ify -DwNGXhalf for the serial version and -DwNGZhalf for the parallel version.
If -DwNGXhalf is spe ied for the serial version the real to omplex FFT is simulated by a omplex to omplex FFT.
Mind: If this ag is hanged in the makele, re ompile all *.F les. This an be done using
tou h *.F
make vasp

It is a good idea to ompile the G-point only version in a separate dire tory (for instan e vasp gamma). Copy all les from
vasp to vasp gamma, opy makele.ma hine to makele, and edit the makele. Add the wNGXhalf (or wNGZhalf) ag to
the pp line.
CPP

= ... pp ... -DNGXhalf -DwNGXhalf ...

Usually the G-point only version is 2 times faster than the onventional version.

THE INSTALLATION OF VASP

3.5.8

22

debug

Dening debug gives more information during a run. The additional information is written to stderr and might help to gure
out where the program rashes. Mind, that the use of a debugger is usually mu h faster for nding errors, but on some parallel
ma hines, debuggers are not fully supported.
3.5.9

noSTOPCAR

Spe ifying this ag avoids that the STOPCAR le is read at ea h ele troni iteration. This step is too expensive on very fast
ma hines with slow IO-subsystems (like T3D, T3E or Fujitsu VPP). Mind that LSTOP = .TRUE. is still supported (i.e. it is
possible to break after ele troni minimisation).
3.5.10

F90 T3D

Compile for the T3D, this has only minor effe ts, for instan e some ompiler dire tives like
!DIR$ IVDEP

are hanged to
!DIR$

The rst dire tive is required on a Cray ve tor ma hines for orre t ve torisation, but it gives a warning on the T3D.
In addition the STOPCAR le will not be read on the T3D in ea h iteration (see previous subse tion) be ause re-reading
the STOPCAR le is too expensive (0.5-1 se ) on a T3D. The F90 T3D ag must also be spe ied if the s aLAPACK ag is
used on the T3D, sin e the T3D requires that some arrays are allo ated in a spe ial way (shmem-allo ation).
3.5.11

MY TINY

In VASP, the symmetry is determined from the POSCAR le. In VASP.4.4, the a ura y to whi h the positions must be
orre tly spe ied in the POSCAR an be ustomised only during ompile time using the variable MY TINY. Per default
MY TINY is 10 6 implying that the positions must be orre t to within around 7 digits. If positions are not entered with the
required a ura y VASP will be unable to determine the symmetry group of the basis.
3.5.12

avoidallo

If -Davoidallo is set in the makele, ALLOCATE and DEALLOCATE sequen ies are avoided in some performan e sensitive areas. Notably under LINUX ALLOCATE and DEALLOCATE is slow, and hen e avoiding it improves the performan e
of some routines by roughly 10%.
3.5.13

pro loop

If -Dpro loop is set in the makele, some DGEMV and DGEMM alles are repla ed by DO loops. This improves the
performan e of the non lo al proje tor fun tions on the SGI. Other ma hines do not benet.
3.5.14

WAVECAR double

VASP.4.5 only.
If -DWAVECAR double is set in the makele, the WAVECAR les are written with double pre ision a ura y, in a fully
ompatible manner to VASP.4.4. The default in VASP.4.5 is single pre ision.
3.5.15

MPI

If this ag is set, the parallel version is generated. It is ne essary to re ompile all les (tou h *.F). The parallelisation
requires that MPI is installed on the ma hine and the path of the libraries must be spe ied in the makele.
There is one minor te hni al problem: MPI requires an in lude le mpif.h, whi h is sometimes y not F90 free format onform-able (CRAY is one ex eption). Therefore the in lude le mpif.h must be opied to the dire tory VASP.4 and
onverted to f90 style and named mpif.h. This an be done using the following lines:
> p ...mpi.../in lude/mpif.h mpif.h
> ./ onvert mpif.h

The onvert utility onverts a F77 fortran le to a F90 free format le and is supplied in the VASP.4 dire tory. (On most Cray
T3E this is for instan e not required, and mpif.h an be found in one of the default in lude paths).

THE INSTALLATION OF VASP

3.5.16

23

MPI CHAIN

Using this ag a version is ompiled whi h supports the nudged elasti band method. The mpif.h le must be reated in the
same way as explained above. Most les will be ompiled in the same way as in the serial version (for instan e no parallel
FFT support is required). In this ase ea h image, must run on one and only one node, the tag IMAGES must be set to the
number of nodes:
IMAGES = number of nodes

This version is as fast as the serial version (and thus usually faster than the full MPI version), and an run very ef iently on
lusters of workstation.
VASP.4.4 and VASP.4.5 urrently do not support this ag properly

3.5.17

use olle tive

In VASP.4.5, the MPI version of VASP avoids olle tive ommuni ation, sin e they are very ineff iently implemented in
the publi domain MPI pa kages, su h as LAM or MPICH. On the SGI Origins and on the T3E, on the other hand the
olle tive MPI routines are highly optimised. Hen e use olle tive should be spe ied on these platforms, and whenever
the olle tive MPI routines were optimised for the ar hite ture.
3.5.18

MPI BLOCK

Presently VASP breaks up immediate MPI send (MPI isend) and MPI re eive (MPI ire v) alls using large data blo ks into
smaller ones. We found that large blo ks ause a dramati bandwidth redu tion on LINUX lusters linked by a 100 Mbit
and/or Gbit Ethernet (all Kernels, all mpi versions in luding 2.6.X Linux kernels, lam.7.1.1). MPI BLOCK determines the
blo k size. If use olle tive is used, MPI BLOCK is used only for the fast global sum routine (sear h for M sumf d in
mpi.F).
3.5.19

T3D SMA

Although VASP.4 was initially optimised for the T3D (and T3E), the support for shmem ommuni ation is now only very
rudimentary, and might not even work. To make use of the ef ient T3D (T3E) shmem ommuni ation s heme, spe ify
T3D SMA in the makele. This might speed up ommuni ation by up to a fa tor of 2. But, mind that this an also ause
problems on the T3E if VASP is used with data-streams:
export SCACHE_D_STREAMS=1

The default makele on the T3E, therefore does not use the optimised ommuni ation routines, be ause performan e improvements due to data-streams are usually more important than optimised ommuni ation (it is thus safe to swit h on data
streaming on the T3E typing i.e. export SCACHE D STREAMS=1).
3.5.20

s aLAPACK

If spe ied, VASP will use s aLAPACK instead of LAPACK for the LU de omposition (timing ORTHCH) and diagonalisation (timing SUBROT) of the sub spa e matrix (Nbands  Nbands ). These operations are very fast in the serial version (2%) but
be ome a bottlene k on massively parallel ma hine for systems with many ele trons. If s aLAPACK is installed on massively
parallel ma hine use this swit h (T3E, SGI, IBM SPX). s aLAPACK an be used on the T3E starting from programming
environment 3.0.1.0. (3.0.0.0 does for instan e not offer the required routines). On the T3D (but not T3E) the additional
swit h
-DT3D_SCA

must be spe ied, at least for the s aLAPACK version we have tested (the T3D s aLAPACK is not ompatible to standard
s aLAPACK routines).
On slow networks and PC lusters (100 Mbit Ethernet and even 1 Gbit Ethernet), it is not re ommended to use s aLAPACK. Performan e improvements are small or s aLAPACK is even slower than LAPACK. If you still want to give it a
try, please download the required sour e les from www.netlib.org/SCALAPACK. Compilation is fairly straightforward, but
requires familiarity with MPI, Fortran, C and UNIX makeles (always make sure that the underlying BLACS routines are
working orre tly !).
S aLAPACK an be swit hed of during runtime by spe ifying
LSCALAPACK = .FALSE.

THE INSTALLATION OF VASP

24

in the INCAR le. Use this as a fallba k, when you en ounter problems with s aLAPACK. Furthermore, in some ases, the
LU de omposition (timing ORTHCH) based on s aLAPACK is slower than the serial LU de omposition. Hen e it also is
possible, to swit h of the parallel LU de omposition by spe ifying
LSCALU = .FALSE.

in the INCAR le (the subspa e rotation is still done with s aLAPACK in this ase).
3.5.21

CRAY MPP

We en ountered several problems with the MPI version of VASP.4.X on the CRAY J90. First MPI double pre ision
(MPI double omplex) must be hanged to MPI real (MPI omplex). Se ond the reading of the INCAR le must be serialised (i.e. only one node an do the reading at a time). Dening CRAY MPP in the makele xes these problems. But
we are not yet sure whether this ag is required on all CRAY MPP ma hines or not. Any information on that would be
appri iated.
3.6

Compiling VASP.4.X, f90 ompilers

Compilation of VASP.4.X is not always straightforward, be ause f90 ompilers are in general not very reliable yet. Mind that
the in lude le mpif.h must be supplied in f90 style for the ompilation of the parallel version (see Se tion 3.5.15). Here is a
list of ompilers and platforms and the kind of problems we have dete ted, in some ases more information an be found in
the relevant makeles:
 CRAY C90/J90

No problems, but ompilation (espe ially of main.F) takes a long time. If there are time-limits the f90 ompiler might be
killed during ompilation. In that ase a orrupt .o le remains, and must be removed by hand. If the last le ompiled
was for instan e nonl.F, the user must logout, login again and type
rm nonl.o

before typing make again.

 IBM RS6000, IBM-SP2

All ompiler versions starting from 3.2.5.0 work orre tly (in luding xlf90 4.X.X). Compiler version 3.2.0.0 will not
ompile the parallel version orre tly, but the serial version should be ne. One user reported that the version 3.2.3.0
ompiles the parallel version orre tly if the option -qddim is used.
On some systems the le mpif.h is lo ated in the default in lude sear h path. Copying the mpif.h le to the lo al
dire tory and onverting it to f90 style does not work (be ause the system wide mpif.h le is always in luded). One
solution is to rename the mpif.h le to mpif90.h. If the new mpi routines (parallel new.tar) are used only the line
INCLUDE "mpif.h"

must be hanged to
INCLUDE "mpif90.h"

in the le pm.in .

(use lslpp -L grep xlf to nd out the urrent ompiler version)
 SGI

On some SGI's the option -64 must be hanged to -n32 in the makeles of VASP.4.X and VASP.lib (O2 for instan e).
Power Fortran 90, 7.2 on irix 6.2 works orre tly. Older version tend to rash when ompiling main.F, in parti ular
ompiler version Fortran 90, 6.3 and 7.1 will not work.
(use versions grep f90 to nd out the urrent ompiler version)
 DEC

The ompiler version DIGITAL Fortran 90 V5.0-492 and V5.2 ompile VASP.4.X orre tly. Older ompiler releases
and release V5.1 do not ompile VASP, and require a ompiler x or upgrade.

THE INSTALLATION OF VASP

25

 T3D

No problems, but ompilation (espe ially of main.F) takes a long time. If there are time-limits the f90 ompiler might be
killed during ompilation. In that ase a orrupt .o le remains, and must be removed by hand. If the last le ompiled
was for instan e nonl.F, the user must logout, login again and type
rm nonl.o

before typing make again. Do not forget to upload all required modules before starting ompilation. This is usually
done in the prole, on the U.K. T3D the following modules must be initialised:
if [ -f /opt/modules/modules/init/ksh ; then
# Initialize modules
. /opt/modules/modules/init/ksh
module load modules PrgEnv
fi

VASP supports only the newest alpha s aLAPACK release on the T3D (on the T3E PrgEnv 3.0.1.0 must be installed),
and VASP will not work orre tly with the s aLAPACK version supplied in the libs i.a (libs i.a ontains only a downs aled s aLAPACK version, supporting very limited fun tionality). If you do not have a ess to this alpha release you
must swit h of the s aLAPACK (see Se . 3.5.20).
 T3E

The ompiler versions 3.0.1.0 (and newer) should ompile the ode orre tly and without dif ulties.
It might be ne essary to hange the makeles slightly: On the IDRIS-T3E the pp (C-prepro essor) was lo ated in the
dire tory /usr/lib/make/, it might be ne essary to hange this lo ation (line CPP in the makeles) on other T3E
ma hines.
For best performan e one should also allow for hardware data streaming on the T3E, this an be done using
export SCACHE_D_STREAMS=1

before running the ode. The performan e improvements an be up to 30%. But we have to point out that the ode
rashed from time to time if the swit h T3D SMA is spe ied in the makele. Therefore in the default makele,
T3D SMA is urrently not spe ied (and the optimised T3D/T3E ommuni ation routines are not used). If the ommuni ation performan e is very important, T3D SMA an be spe ied in the makele, but then it might be required to
swit h on data streaming expli itly of by typing:
export SCACHE_D_STREAMS=0
 LINUX

Reportedly the NAG ompiler NAGWare f90 ompiler Version 2.2(260) an ompile the ode. We do not have a ess
to this version, so that we an not help if problems are experien ed with NAG ompilers under LINUX. Please also
he k the makeles before attempting the ompilation.
At present we support the Portland Group F90/HPF (PGI). Tests for the Absoft f90 ompiler have shown that the ode
generated by the PGI ompiler is 10-30% faster. The makeles for the PGI f90 ompiler have the extension linux pg.
Release 1.7 and 3.0.1 have been tested to date, the resulting ode has the same speed for both releases. For more details
please he k the makele.
3.7

Performan e optimisation of VASP

For good performan e, VASP requires highly optimised BLAS routines. This pa kage an be retrieved from many publi
domain servers, for instan e ftp.netlib.org. Most ma hine suppliers also offer optimised BLAS pa kages. BLAS routines are
for instan e part of the following libraries:

THE INSTALLATION OF VASP

libessl
lib xml
libblas
libmkl
libgoto

26

(on IBM)
(on DEC ALPHA)
(available from SGI)
(available from INTEL)
(P4/Athlon http://www. s.utexas.edu/users/kgoto/signup_first.html)

These pa kages rea h peak performan e on most ma hines (up to 6 Gops). Whenever possible one should obtain these
routines from the manufa turer of the ma hine. As an alternative, one an install the publi domain versions but this might
slow down VASP by a fa tor of 1.5 to 2 for very large systems.
If possible, an optimised LAPACK should also be installed, although this is less important for good performan e. All
required LAPACK routines are also available in the les vasp.lib/lapa k double.f. If optimised LAPACK routines are not
available, it is often possible to improve performan e slightly by spe ifying -DNOZTRMM (see se tion 3.5.4) in the makele.
The an be determined, using a large test system (for instan e ben h.Hg.tar) and running with IALGO=-1 spe ied in the
INCAR le. The only timing inuen ed is ORTHCH.
Of onsiderable importan e is in addition the performan e of the FFT routines. VASP is supplied with routines written
and optimised by J. Furthmuller (it is a version of S hwarztrauber's multiple sequen e FFT, supporting radi es 2,3,4,5 and
7). On most ma hines these routines outperform the manufa turer supplied routines (for instan e CRAY C90, SGI, DEC). It
is possible to optimise these routines by supplying an additional ag to the pre- ompiler
-DCACHE_SIZE=XXXXX

The following values resulted in optimal performan e:

IBM
T3D
DEC ev5
LINUX

-DCACHE_SIZE=32768
-DCACHE_SIZE=8000
-DCACHE_SIZE=8000
-DCACHE_SIZE=16000

CACHE SIZE=0 has a spe ial meaning. It performs the FFT's in x and y dire tion plane by plane, in reasing the a he
onsisten y on some ma hines. So it is worthwhile trying this setting as well. After hanging CACHE SIZE in the makele
fft3dfurth must be tou hed
tou h fft3dfurth.F

and vasp re ompiled. On ve tor omputers CACHE SIZE should be set to 0. It is also worthwhile in reasing the optimisation
level for these routines (but in our tests we have never found a signi ant performan e improvement).
There are a few other routines whi h might benet from higher optimisation: Most important are nonl.F and nonlr.F. Tests
for these routines an be done with ben h.Hg.tar and IALGO=-1. For LREAL=.TRUE. the timings for RPRO and RACC
(nonlr.F) are affe ted, whereas for LREAL=.FALSE. the timings for VNLACC and PROJ (nonl.F) are affe ted. In parti ular,
one an try to set -Davoidallo in the makele (see Se . 3.5.12). In this ase ALLOCATE and DEALLOCATE sequen ies
are avoided in some performan e sensitive areas. Notably under LINUX, ALLOCATE and DEALLOCATE is slow, and hen e
avoiding it, improves the performan e of nonlr.F by roughly 10% (presently this option is sele ted on all Linux platforms).

3.8 Performan e prole of some ma hines, buyers guide

3.9 Performan e of serial ode
The ben hmark numbers given here have been measured using a ben hmark designed to mimi the behavior of VASP. Three
separate programs make up the ben hmark. The rst one measures matrix-matrix performan e (Lin om-TPP), the se ond one
matrix-ve tor performan e (matrix-ve ) and the nal one the performan e of 3d-FFT's (fft). The mixture of all three parts is
supposed to be similar to what one would en ounter, when simulating a large system (40-100 transition metal atoms). For
the matrix matrix performan e DGEMM is used, for matrix ve tor DGEMV, do-loops, or DGEMM results are reported
(depending one where the ma hine s ores highest). The fft ben hmarks either use an optimized routine supplied by the
manufa turer, or a routine written and optimized by J. Furthmuller
The table also shows the timings for the ben h.Hg.tar and ben h.PdO ben hmarks, whi h are lo ated on the VASP
server in the sr dire tory (ben h.Hg.tar.gz and ben h-PdO.tar.gz). The shown numbers are those written in the line LOOP+
in the OUTCAR le (type: grep 'LOOP+' OUTCAR).
You an test your own ma hine by ompiling ffttest and dgemmtest in the VASP.4.X (X>3) dire tory, and typing
dgemmtest <lin om.table
dgemmtest <rpro.table
ffttest

THE INSTALLATION OF VASP

27

This will exe ute the tests Lin om-TPP, matrix-ve and fft in this order (serial version only). Note that the present
algorithms make the matrix-ve tor part less important than the syntheti mix of Lin om-TPP, matrix-ve and fft. In
addition for the ben h.Hg ben hmark, the performan e of the matrix-matrix part plays a more signi ant role than in the
syntheti ben hmark.
Currently, all high performan e ma hines run VASP fairly well. The heapest option (best value at lowest pri e) are
presently AMD Athlon-64 based and Intel P4 PC's. For ompilation we re ommend the if ompiler. Whi h pro essor ( lo k
speed) to buy depends a little bit on the budget and the available spa e. If you need a high pa king density, dual Opteron
ma hines are a good option. IBM Power 4 based ma hines, Intel Itanium (SGI Altix, HP-UX) remain ompetitive, but at a
somewhat steeper pri e than PC's.

28

THE INSTALLATION OF VASP

lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg

lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg
ben h.PdO

lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg

lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg
ben h.Hg1
ben h.PdO

lin om-TPP(Mops)
matrix-ve (Mops)
lin om-tpp
matrix-ve
fft
TOTAL
RATING
ben h.Hg

IBM RS6000
590
245
110
40.6 s
32.3 s
31.4 s
103 s
1
1663

IBM RS6000
3CT
237
73/128
42.7 s
40.4 s
35.0 s
117 s
0.9
1920

IBM RS6000
595++
389
110
25.0 s
32.3 s
24.0 s
81.3 s
1.3
1380

IBM RS6000
595++
389
110
21.4 s
19.4 s
17.3 s
58.3 s
1.8
1000

IBM RS6000
397
580
300
17.8 s
15.3 s
14.4 s
47.5 s
2.2
809

IBM SP3
High Node
1220
300/400
8.4 s
12.1 s
5.1 s
26.8 s
3.8
356

IBM RS6000
590

IBM SP4

245
110
40.6 s
32.3 s
31.4 s
103 s
1
1663

3100
600/800
3.2 s
6.0 s
2.8 s
12.0 s
8.5
181/50
4000/1129

ITANIUM 2
1300
HP-UX
5000
1200/2300
2.0 s
2.3 s
1.7 s
6.0 s
16.3
127
2758

ITANIUM 2
1300
LINUX
4300
1200/1500
2.3 s
2.6 s
2.1 s
7.2 s
14.8
135
2900

Altix 350
1600
SUSE SLES9
5932
1378/2021
1.7 s
3.1 s
1.1 s
5.9 s
17.5
81
1733

Altix 3700 Bx2

1600
SUSE SLES 9
6129
2671/3135
1.7 s
1.9 s
1.1 s
4.7 s
21.9
76
1625/450

SGI
Power C.
300
38
32.0 s
90.2 s
41.0 s
163 s
0.64
2200/653

SGI
Origin
430
100/150
22.0 s
31.0 s
17.0 s
70 s
1.47
1200/330

SUN
USpar 366
290
42/65
19.7 s
59 s
24 s
111 s
0.9
1660

DEC-SX
ev5/530
439
74/108
21.8 s
40.3 s
26.1 s
90 s
1.12
1424

DEC-LX
ev5/530
650
67/100
14.3 s
48.8 s
17.8 s
81 s
1.3
1140

DS20
ev6/500
800
135/200
12.0 s
19.8 s
9.8 s
41.4 s
2.4
546
584

DS202
ev6/500
1000
135/200
10.6 s
20.8 s
8.6 s
40.0 s
2.6
536
564
10792

DS20e2
ev6/666
1200
135/200
8.4 s
17.6 s
6.7 s
33.7 s
3.1
385
395
8151

UP2000
ev6/666
1100
170/260
9.3 s
17.9 s
8.5 s
35.7 s
2.8
465
516

UP20002
ev6/666
1100

CRAY T3D+
ev4
96
28/42
99.5 s
110.0 s
174.0 s
400 s
0.25

CRAY T3E+
ev5
400
101
25 s
33 s
42 s
100 s
1.0
639+

CRAY T3E+
1200
579
101
16.5 s
33 s
34 s
100 s
1.2
420 +

CRAY
C90
800
459
12.0 s
8.3 s
6.9 s
27.2 s
4.1

CRAY
J90
188
50
53 s
74 s
43 s
170 s
0.6

9.0 s
17.1 s
7.7 s
34 s
3.0
453
485

UP 1000
ev6/600
800
140/200
11.4 s
30.0 s
10.9 s
52 s
2.0
786

VPP
500
1500
600
7.1 s
5.0 s
5.4 s
17.5 s
6.5
220

29

THE INSTALLATION OF VASP

LINUX
based PC's
lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg

Xeon GX
450
268
70/100
36 s
44 s
27 s
107 s
1

Xeon GX
550/512
378
90/120
27.3 s
37.1 s
22.4 s
87 s
1.18
1631

PIII BX
450
303
80/105
34.0 s
43.2 s
26.6 s
104 s
1.0
2000

PIII BX
500
324
90/118
32.9 s
41.9 s
24.6 s
100 s
0.9
1866

PIII
700
500
90/118
29.6 s
30.0 s
25.1 s
84 s
0.9
1789

LINUX
based PC's
lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg

Athlon
550
700
100/142
16.8 s
30.6 s
19.5 s
67 s
1.5
1350 s

Athlon
TB 800
770
115/190
12.8 s
26.3 s
18.7 s
57.8 s
1.8
1131 s

Athlon
TB 850
800
115/190
12.3 s
25.8 s
18.0 s
56 s
1.8
1124 s

Athlonx
TB 850
850
130/210
11.6 s
22.6 s
17.3 s
51.5 s
2.0
1045 s

Athlonx
TB 900
890
120/200
11.3 s
24.6 s
14.0 s
50 s
2.1
959 s

Athlonx
1200
1100
200/300
8.6 s
18.7 s
10.9 s
38.3 s
2.5
818 s

LINUX
based PC's

Athloni
1400b
SDRAM
1200
200/300
5.9 s
17.3 s
9.8 s
39.3 s

Athloni
XP/1900b
DDR
2200
230/370
4.9 s
13.1 s
7.3 s
25.3 s

Opteron j
244
32 bit
2900
650/850
3.5 s
5.4 s
3.3 s
12.2

Opteronk
246
32 bit
3300
700/950
3.1 s
4.3 s
3.0 s
10.4 s

Opteronk
250
32 bit
3800
750/1050
2.7 s
4.2 s
2.6 s
9.5 s

Opteron p
246
64 bit
3300
700/950
3.2 s
3.9 s
2.6 s
9.8 s

644

455
8412

248
4840

203
4256

177
3506

211
4172

lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg
ben h.PdO
LINUX
based PC's
lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg
ben h.PdO

Ath-64k
3700+
DDRAM
3400
700/1050
2.9 s
4.3 s
2.6 s
9.8 s
173
3550

30

THE INSTALLATION OF VASP

LINUX
based PC's
lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg
ben h.PdO
LINUX
based PC's
lin om-TPP(Mops)
matrix-ve (Mops)
Lin om-TPP
matrix-ve
fft
TOTAL
RATING
ben h.Hg
ben h.PdO

P4i
1700
RAMBUS
2000
422/555
5.5 s
7.6 s
7.5 s
20.6 s
5
384
7600

XEONi
2400
RAMBUS
3030
600/750
3.5 s
5.3 s
4.9 s
13.7 s
7.5
298
6335

XEON j
2800
RAMBUS
4100
566/880
2.6 s
5.6 s
3.1 s
11.3 s
9.4
226/94
4790/1801

XEON j
2800
DDR
4200
650/950
2.5 s
5.0 s
2.9 s
10.5 s
10
208/85
4542/1787

P4 nrthwk
3200
FSB 800
4700
890/1300
2.3 s
3.9 s
2.6 s
8.8 s
11.7
175
3784

P4 presk
3200
FSB800/DDR1
5200
1000/1300

P4 pres j
3400
FSB800/DDR2
5200
1000/1300
2.0 s
3.1 s
2.0 s
7.1 s
14.5
144
2850

P4 presk
3400
FSB800/DDR2
5200
1000/1300
2.0 s
3.1 s
2.0 s
7.1 s
14.5
129
2580

P4 940sk
2x3200
FSB800/DDR2
5500
1100/1400
1.9 s
2.8 s
1.8 s
6.5 s
16.5
129

P4 940sl
2x3200
FSB800/DDR2
5500
1100/1400
1.9 s
2.8 s
1.7 s
6.5 s
16.5
111
2270

7.1 s
14.5
148/47
3224/939

P4 nrthw j
3400
FSB 800
5400
1200/1500
2.0 s
3.8 s
2.4 s
8.2 s
12.5
165
3250

+ VASP.4.4, hardware data streaming enabled; ben h.Hg is running on 4 nodes, all other data per node
++ system equipped with 2 (rst) or 4 (se ond) memory boards.


se ond value is for 4 nodes

all Athlon results use the Atlas based BLAS (http://www.netlib.org/atlas/)
x pgf90 -tp athlon, Atlas optimised BLAS for TB, 133 MHz memory
1 ben hmark exe uted twi e on (dual pro essor SMP ma hines)
2 TRUE 64, other Alpha ben hmarks were performed under LINUX
i Intel ompiler, if , mkl performan e lib on P4, Atlas on Athlon
A VIA KT 266A, other XP ben hmarks performed with VIA KT 266
j Intel ompiler, if 7.1, libgoto p4 512-r0.6.so or libgoto p4 1024-r0.96.so on P4 and libgoto opt32-r0.92.so on Athlon, fftw.3.0.1
k Intel ompiler, if 7.1, libgoto p4 1024-r0.96.so on P4 or libgoto opt32-r0.92.so on Opteron, fftw.3.0.1 and -Duse ray ptr
l ia64, Intel ompiler, if 9.1, libgoto pres ott64p-r1.00.so, fftw.3.1.2 and -Duse ray ptr
p pgi IMPORTANT: on ALPHA-LINUX the two options


export MALLOC_MMAP_MAX_=0
export MALLOC_TRIM_THRESHOLD_=-1

improve the performan e by 10-20%!! NOTE: sometimes, the tables show very different timings for similar ma hines with similar lo k
rates. This is often related to an upgrade of the ompiler or of the motherboard.
3.10

Performan e of parallel ode on T3D

The table below shows the s aling of VASP.4 ode on the T3D. The system is l-Fe with a ell ontaining 64 atoms, Gamma
point only was used, the number of plane waves is 12500, and the number of in luded bands is 384.
pu's
4
8 16 32 64 128
NPAR
2
4
4
8
8 16
POTLOK:
11.72 5.96 2.98 1.64 0.84 0.44
SETDIJ:
4.52 2.11 1.17 0.61 0.36 0.24
EDDIAG:
73.51 35.45 19.04 10.75 5.84 3.63
RMM-DIIS: 206.09 102.80 52.32 28.43 13.87 6.93
ORTHCH: 22.39 8.67 4.52 2.4 1.53 0.99
DOS :
0.00 0.00 0.00 0.00 0.00 0.00
LOOP:
319.07 155.42 80.26 44.04 22.53 12.39
t =topt
100 % 99 % 90 % 90 % 80 %

31

PARALLELIZATION OF VASP.4

VASP Scaling on NCSA Origin2000

SpeedUp and Efficiency vs. Number of CPUs
1

40

0.95

35

0.9
30
25

0.8
Efficiency
SpeedUp

20

0.75
0.7

15

Efficiency

SpeedUp

0.85

0.65
10
0.6
5
0

0.55
24 8

16

32

64

0.5

CPUs

Figure 1: S aling for a 256 Al system.

16
prescott 3.2 GHz, DDR1

executation time

speedup

12

8
12
number of CPUs

16 0

0.2

0.4
0.8
0.6
1/number of CPUs

Figure 2: S aling of ben h.PdO on a PC luster with Gigabit ethernet..

The main problem with the urrent algorithm is the sub spa e rotation. Sub spa e rotation requires the diagonalization of
a relatively small matrix (in this ase 384  384), and this step s ales badly on a massively parallel ma hine. VASP urrently
uses either s aLAPACK or a fast Ja obi matrix diagonalisation s heme written by Ian Bush (T3D, T3E only). On 64 nodes,
the Ja oby s heme requires around 1 se to diagonalise the matrix, but in reasing the number of nodes does not improve the
timing. The s aLAPACK requires at least 2 se onds, and s aLAPACK rea hes this performan e already with 16 nodes.
Fig. 2 shows a more representative result on an SGI 2000 for 256 Al atoms. Up to 32 nodes an ef ien y of 0.8 is found.
A similar ef ien y an be expe ted on most urrent ar hite ture with large ommuni ation band-width (Inniband, Myrinet,
SGI et .). On a Gibgabit ethernet based luster, you an expe t an ef ien y of 0.75 on 16 nodes, as demonstrated in the last
gure.
4
4.1

Parallelization of VASP.4
Fortan 90 and VASP

VASP was widely rewritten to use the power and exibility of Fortran 90. On passing one must note that performan e was
not a high priority during the restru turing (although performan e of VASP.4.x is usually better than of VASP.3.2). The main

32

PARALLELIZATION OF VASP.4

aim was to improve the maintainability of the ode. Subroutine alls in VASP.3.2 used to have alling sequen es of several
lines:
CALL EDDIAG(IFLAG,NBANDS,NKPTS,NPLWV,MPLWV,NRPLWV,
&
NINDPW,NPLWKP,WTKPT,SV,CPTWFP,NTYP,NITYP,
&
NBLK,CBLOCK,A,B,ANORM,BNORM,CELEN,NGPTAR,
&
LOVERL,LREAL,CPROJ,CDIJ,
&
CQIJ,IRMAX,NLI,NLIMAX,QPROJ,CQFAK,RPROJ,CRREXP,CREXP,
&
DATAKE,CPRTMP,CWORK3,CWORK4,CWORK5,
&
FERWE,NIOND,NIONS,LMDIM,LMMAX,
&
NPLINI,CHAM,COVL,CWORK2,R,DWORK1,NWRK1,CPROTM,NWORK1,m pu)

This was an out ome of not using any COMMON blo ks in VASP.3.2. Due to the introdu tion of derived types (or stru tures)
the same CALL onsists now of only 2 lines:
CALL EDDIAG(GRID,LATT_CUR,NONLR_S,NONL_S,WUP,WDES, &
LMDIM,CDIJ,CQIJ, IFLAG,INFO%LOVERL,INFO%LREAL,NBLK,SV)

This adds onsiderably to the readability and stru turing of the ode. It is now mu h easier to introdu e and support new
features in VASP. We estimate that the introdu tion of F90 redu ed the time required for the parallelization of VASP from
approximately 4 to 2 months.
In VASP.3.2 work arrays were allo ated stati ally and several EQUIVALENCE statements existed to save memory. The
introdu tion of new subroutines requiring work arrays was always extremely tedious. In VASP.4.x all work spa e is allo ated
on the y using ALLOCATE and DEALLOCATE. This results in a smaller ode, and makes the program signi antly safer.
Finally VASP.4.x uses MODULES wherever possible. Therefore dummy parameters are he ked during ompilation time,
making further ode development easier and safer.
4.2

Most important Stru tures and types in VASP.4.2

VASP has still a quite at hierar hy, i.e. the modularity of the ode is not extremely high. But in reasing the modularity would
have required too mu h ode restru turing and man power whi h was not available (the urrent ode size is approximately
50 000 lines, making a omplete rewrite almost impossible).
Ea h stru ture in VASP.4 is dened in an in lude le:
base.in
broyden.in
onstant.in
pos ar.in

latti e.in nonl.in

mgrid.in
nonlr.in
mkpoints.in symbol.in
wave.in

pseudo.in
setexm.in
mpimy.in

If one wants to understand VASP one should start with an examination of these les.
4.3

Parallelization of VASP.4.x

On e F90 has been introdu e it was mu h easier to do the parallelization of VASP. One stru ture at the heart of VASP is for
instan e the grid stru ture (whi h is required to des ribe 3-dimensional grids). Here is a slightly simplied version of the
stru ture found in the mgrid.in le:
TYPE grid_3d
!only GRID
INTEGER NGX,NGY,NGZ
! number of grid points in x,y,z
INTEGER NPLWV
! total number of grid points
INTEGER MPLWV
! allo ation in omplex words
TYPE(layout)
:: RC
! re ipro al spa e layout
TYPE(layout)
:: IN
! intermediate layout
TYPE(layout)
:: RL
! real spa e layout
! mapping for parallel version
TYPE(grid_map) :: RC_IN
! re ip -> intermeadiate omm.
TYPE(grid_map) :: IN_RL
! intermeadiate -> real spa e omm.
TYPE( ommuni ), POINTER :: COMM ! opaque ommuni ator

33

PARALLELIZATION OF VASP.4

NGX, NGY, NGZ des ribes the number of grid points in x, y and z dire tion, and NPLWV the total number of points (i.e.
NGX*NGY*NGZ). Most quantities (like harge densities) are dened on these 3-dimensional grids. In the sequential version
NGX, NGY and NGZ were suf ient to perform a three dimensional FFT of quantities dened on these grids. In the parallel
version the distribution of data among the pro essors must also be known. This is a hieved with the stru tures RL and RC,
whi h des ribe how data are distributed among pro essors in real and re ipro al spa e. In VASP data are distributed olumn
wise on the nodes, in re ipro al spa e the fast index is the rst (or x) index and and olumns an be indexed by a pair (y,z).
In real spa e the fast index is the z index, olumns are indexed by the pair (z,y). In addition the FFT-routine (whi h performs
lots of ommuni ation) stores all required setup data in two mapping-stru tures alled RC IN and IN RL.
The big advantage of using stru tures instead of ommon blo ks is that it is trivial to have more than one grid. For
instan e, VASP uses a oarse grid for the representation of the ultra soft wavefun tions and a se ond mu h ner grid for
the representation of the augmentation harges. Therefore two grids are dened in VASP one is alled GRID (used for
the wavefun tions) and other one is alled GRIDC (used for the augmentation harges). A tually a third grid exists whi h
has in real spa e a similar distribution as GRID and in re ipro al spa e a similar distribution as GRIDC. This third grid
(GRID SOFT) is used to put the soft pseudo harge density onto the ner grid GRIDC.
VASP urrently offers parallelization over bands and parallelization over plane wave oef ients. To get a high ef ien y
it is strongly re ommended to use both at the same time. The only algorithm whi h works with the over band distribution is
the RMM-DIIS matrix diagonalizer (IALGO=48). Conjugate gradient band-by-band method (IALGO=8) is only supported
for parallelization over plane wave oef ients.
Parallelization over bands and plane wave oef ients at the same time redu es the ommuni ation overhead signi antly.
To rea h this aim a 2 dimensional artesian ommuni ation topology is used in VASP:
node-id's
0
1
4
5
8
9
12
13

2
6
10
14

3
7
11
15

bands 1,5,9,...
bands 2,6,10,...
et .

Bands are distributed among a group of nodes in a round robin fashion, separate ommuni ation universe are set
up for the ommuni ation within one band (in-band ommuni ation COMM INB), and for inter-band ommuni ation
(COMM INTER). Communi ation within one in-band ommuni ation group (for instan e 0-1-2-3) does not interfere with
ommuni ation done within another group (i.e. 4-5-6-7). This an be a hieved easily with MPI, but we have also implemented
the required ommuni ation routines with T3D shmem ommuni ation.
Overall we have found a very good load balan ing and an extremely good s aling in the band-by-band RMM-DIIS
algorithm. For the re-orthogonalization and subspa e rotation whi h is required from time to time the wavefun tions
are redistributed from over bands to a over plane wave oef ient distribution. The ommuni ation in this part is by the way
very small in omparison with the ommuni ation required in the FFT's. Nevertheless subspa e rotation on massively parallel
omputer is urrently still problemati , mainly be ause the diagonalization of the NBANDSNBANDS subspa e-matrix is
extremely slow.
There are some points whi h should be noted: Parallelization over plane waves means that the non lo al proje tion operators must be stored on ea h in-band-pro essor group (i.e. nodes 0-1-2-3 must store all real spa e proje tion operators). This
means relatively high osts in terms of memory, and therefore parallelization over bands should not be done too ex essively.
Having for instan e 64 nodes, we found that it is best to generate a 8 by 8 artesian ommuni ator. Mind also that the hard
augmentation harges are always distributed over ALL nodes, even if parallelization over bands is sele ted. This was possible
using the previously mentioned third grid GRID SOFT, i.e. this third helper grid allows one to de ouple the presentation of
the augmentation and ultra soft part.
4.4

Files in parallel version and serial version

Files in the parallel version and serial version are fully ompatible, and an be ex hanged freely. Notably it is possible to
restart from an existing WAVECAR and/or CHGCAR le even if the number of nodes in the parallel version has hanged.
But also mind, that the WAVECAR le is a binary le, and therefore it an be transfered only between ma hines with a
similar binary oating point format (for instan e IEEE standard format).
4.5

Restri tions in VASP.4.X and restri tions due to parallelization

In most respe ts VASP.4.X should behave like VASP.3.2. However in VASP.4.4, IALGO=48 was redesigned to work more
reliable in problemati ases. Therefore the iteration history might not be dire tly omparable. VASP.4.X also subtra ts the
atomi energies in ea h iteration, VASP.3.2 does not. On e again this means that the energies written in ea h ele troni step
are not omparable.

FILES USED BY VASP

34

The parallel version (i.e. if VASP is ompiled with the MPI ag) has some further restri tion, some of them might be
removed in the future:
Here is a list of features not supported by VASP.4.4 running on a parallel ma hine:
 VASP.4.4 (VASP.4.5 does not posses this restri tion): The most severe restri tion is that it is not possible to hange

the utoff or the ell size/shape on restart from existing WAVECAR le. This means that if the ell size/shape and or
the utoff has been hanged the WAVECAR should be removed before starting the next al ulation (a tually VASP will
realize if the utoff or the ell shape have been hanged and will pro eed automati ally as if the WAVECAR le does
not exist). The reason for this restri tion is that the re-padding (i.e. the redistribution of the plane wave oef ients
on hanging the utoff sphere) would require a sophisti ated redistribution of data and the required ommuni ation
routines are not implemented at present.
As a matter of fa t, it is of ourse possible to restart with an existing WAVECAR le even if the number of nodes has
hanged. The only point that requires attention is that hanging the NPAR parameter might also effe t the number of
bands (NBANDS). WAVECAR les an only be read if the numbers of bands is stri tly the same on the le and for the
present run. In some ases, it might be required to set the number of bands expli itly in the INCAR le by spe ifying
the NBANDS parameter.

 Symmetry is fully supported by the parallel version, BUT we have used a brute for e method to implement it. The

harge density is rst merged from all nodes, then symmetrized lo ally and nally the result is redistributed onto the
nodes. This means that the symmetrization of the harge density will be very slow, this an have serious impa t on the
total performan e.
In VASP.4.4.3 (and newer version) this problem an be redu ed by spe ifying ISYM=2 instead of ISYM=1. In this ase
only the soft harge density and the augmentation o upan ies are symmetrized, whi h results in pre isely the same
result as ISYM=1 but requires less memory. ISYM=2 is the default for the PAW method.

 Partial lo al DOS is only supported with parallelization over plane wave oef ients but not with parallelization over

bands. The reason is that some les (like PROCAR) have a rather ompli ated band-by-band layout, and it would be
ompli ated to mimi this layout with a data distribution over bands.

5 Files used by VASP

VASP uses a relatively large number of input and output les:
INCAR
STOPCAR
stout
POTCAR
KPOINTS
IBZKPT
POSCAR
CONTCAR
EXHCAR
CHGCAR
CHG
WAVECAR
TMPCAR
EIGENVAL
DOSCAR
PROCAR
OSZICAR
PCDAT
XDATCAR
LOCPOT
ELFCAR
PROOUT

in
**
in
out
in
**
in
**
out
in
**
out
in (should not be used in VASP.3.2 and VASP.4.x)
in/out
out
in/out
in/out
out
out
out
out
out
out
out
out
out

A short des ription of theses les will be given in the next se tion. Important input les required for all al ulations are
marked with stars in the list, please he k des ription and ontents of these les rst.

FILES USED BY VASP

35

5.1 INCAR le

INCAR is the entral input le of VASP. It determines 'what to do and how to do it', and ontains a relatively large number
of parameters. Most of these parameters have onvenient defaults, and a user unaware of their meaning should not hange
any of the default values. Be ause of the omplexity of the INCAR le, we have devoted a se tion on its own to the INCAR
le (see se tion 6).

5.2 STOPCAR le

Using the STOPCAR le it is possible to stop VASP during the program exe ution. If the STOPCAR le ontains the line
LSTOP = .TRUE.

than VASP stops at the next ioni step. On the other hand, if the STOPCAR le ontains the line
LABORT = .TRUE.

VASP stops at the next ele troni step, i.e. WAVECAR and CHGCAR might ontain non onverged results. If possible use
the rst option.

5.3 stdout, and OSZICAR-le

Information about onvergen e speed and about the urrent step is written to stdout and to the le OSZICAR. Always keep a
opy of the OSZICAR le, it might give important information.
Typi ally you will get something similar to the following lines:
reading files
WARNING: wrap around errors must be expe ted
entering main loop
N
E
dE
d eps
n g rms
rms( )
CG : 1 -.13238703E+04 -.132E+04 -.934E+02 56 .28E+02
CG : 2 -.13391360E+04 -.152E+02 -.982E+01 82 .54E+01
CG : 3 -.13397892E+04 -.653E+00 -.553E+00 72 .13E+01 .14E+00
CG : 4 -.13400939E+04 -.304E+00 -.287E+00 84 .48E+00 .39E-01
CG : 5 -.13401306E+04 -.366E-01 -.322E-01 69 .35E+00 .17E-01
CG : 6 -.13401489E+04 -.183E-01 -.169E-01 75 .74E-01 .66E-02
CG : 7 -.13401516E+04 -.267E-02 -.250E-02 68 .47E-01 .37E-02
CG : 8 -.13401522E+04 -.567E-03 -.489E-03 53 .15E-01 .90E-03
1 F= -.13401522E+04 E0= -.13397340E+04 d E = -.13402E+04
trial: gam= .00000 g(F)= .153E+01 g(S)= .000E+00 ort = .000E+00
harge predi ted from atoms
harge from overlapping atoms
N
E
dE
d eps
n g rms
rms( )
CG : 1 -.13400357E+04 -.134E+04 -.926E+01 56 .97E+01
N is the number of ele troni steps, E the urrent free energy, dE the hange in the free energy from the last to the urrent
step and d eps the hange in the bandstru ture energy. n g the number of evaluations of the Hamiltonian a ting onto a
wavefun tion, rms the norm of the residuum (R = H eSjf >) of the trial wavefun tions (i.e. their approximate error) and
rms( ) the differen e between input and output harge density.
The next line gives information about the total energy after obtaining onvergen e. The rst values is the total free energy
F (at this point the energy of the referen e atom has been subtra ted), E0 is the energy for sigma ! 0 (see se tion 7.4), and d
E is the hange in the total energy between the urrent and the last step; for a stati run dE is the entropy multiplied by sigma.
For a mole ular dynami s (IBRION=0 see se tion 6.21) this line will is a little bit different:
1 T= 1873.0 E= -.13382154E+04 F= -.13401522E+04 E0= -.13397340E+04
EK= .19368E+01 SP= .00E+00 SK= .00E+00
T orresponds to the urrent temperature, E to the total free energy (in luding the kineti energy of the ions and the energy
of the Nose thermostat). F and E 0 have been explained. EK is the kineti energy, SP is the potential energy of the Nose
thermostat and SK the orresponding kineti energy.
Additional te hni al parameters and some status reports are also written to stdout.

36

FILES USED BY VASP

5.4 POTCAR le

The POTCAR le ontains the pseudopotential for ea h atomi spe ies used in the al ulation. If the number of spe ies is
larger than one simply on ats the POTCAR les of the spe ies. On a UNIX ma hine you might type the line
> at /pot/Al/POTCAR /pot/C/POTCAR /pot/H/POTCAR >POTCAR

to on at three POTCAR les. The rst le will orrespond to the rst spe ies on the POSCAR and INCAR le and so on.
Starting from version VASP 3.2, the POTCAR le also ontains information about the atoms (i.e. there mass, their valen e,
the energy of the referen e onguration for whi h the pseudopotential was reated et .). With these new POTCAR le it is
not ne essary to spe ify valen e and mass in the INCAR le. If tags for the mass and valen e exist in the INCAR le they
are he ked against the parameters found on the POTCAR le and error messages are printed.
Mind: Be very areful with the on atenation of the POTCAR les, it is a frequent error to give the wrong ordering in the
POTCAR le!
The new POTCAR les also ontains a default energy utoff (ENMAX and ENMIN line), therefore it is no longer
ne essary to spe ify ENCUT in the INCAR le. Of ourse the value in the INCAR le overwrites the default in the POTCAR
le. For POTCAR les with more than one spe ies the maximum utoffs (ENMAX or ENMIN) are used for the al ulation
(see Se . 6.10). For more information about the supplied pseudopotentials please refer the se tion 10.

5.5 KPOINTS le

The le KPOINTS must ontain the k-point oordinates and weights or the mesh size for reating the k-point grid. Two
different formats exist:
5.5.1

Entering all k-points expli itly

In this format an expli it listing of all oordinates and of the onne tion tables for the tetrahedra if one wants to use the
tetrahedron integration methods is supplied (the latter part an be omitted for nite temperaturesmearing methods, see
se tion 7.4). The most general format is:
Example file
4
Cartesian
0.0 0.0 0.0 1.
0.0 0.0 0.5 1.
0.0 0.5 0.5 2.
0.5 0.5 0.5 4.
Tetrahedra
1 0.183333333333333
6
1 2 3 4

The rst line is treated as a omment line. In the se ond line you must provide the number of k-points and in the third line you
have to spe ify whether the oordinates are given in artesian or re ipro al oordinates. Only the rst hara ter of the third
line is signi ant. The only key hara ters re ognized by VASP are 'C', ' ', 'K' or 'k' for swit hing to artesian oordinates,
any other hara ter will swit h to re ipro al oordinates. Anyway, write 're ipro al' to swit h to re ipro al oordinates to
make lear what you want to use. Next, the three oordinates and the (symmetry degeneration) weight for ea h k-points
follow (one line for ea h k-point). The sum of all weights must not be one VASP will renormalize them internally, only the
relative ratios of all weights have to be orre t. In the re ipro al mode the k-points are given by
(5.1)

k = x1~b1 + x2~b2 + x3~b3

where ~b1 3 are the three re ipro al basis ve tors, and x1

are given by
:::

k=

:::

2p
a

are the supplied values. In the artesian input format the k-points
(5.2)

( x1 ; x 2 ; x3 )

The following example illustrates how to spe ify the kpoints. The unit ell of the f latti e is spanned by the following
basis ve tors:

0 0
A= a 2
=

a=2

a=2

a=2

a=2
a=2

1
A

37

FILES USED BY VASP

the re ipro al latti e is dened as :

0
2p
2 piB = 
a

1
1
1

1
1
1

1
1
1

1
A

The following input is required in order to spe ify the high symmetry k-points.
Point

Cartesian oordinates Re ipro al oordinates

(units of 2pi/a)
(units of b1,b2,b3)
-----------------------------------------------------G
( 0 0 0 )
( 0 0 0 )
X
( 0 0 1 )
( 1/2 1/2 0 )
W
( 1/2 0 1 )
( 1/2 3/4 1/4 )
K
( 3/4 3/4 0 )
( 3/8 3/8 3/4 )
L
( 1/2 1/2 1/2 )
( 1/2 1/2 1/2 )

If the tetrahedron method is not used the KPOINTS le may end after the list of oordinates. The tetrahedron method
requires an additional onne tion list for the tetrahedra: In this ase, the next line must start with 'T' or 't' signaling that this
onne tion list is supplied. On the next line after this ' ontrol line' one must enter the number of tetrahedra and the volume
weight for a single tetrahedron (all tetrahedra must have the same volume). The volume weight is simply the ratio between the
tetrahedron volume and the volume of the (total) Brillouin zone. Then a list with the (symmetry degeneration) weight and the
four orner points of ea h tetrahedron follows (four integers whi h represent the indi es to the points in the k-point list given
above, 1 orresponds to the rst entry in the list). Warning: In ontrast to the weighting fa tors for ea h k-point you must
provide the orre t 'volume weight' and (symmetry degeneration) weight for ea h tetrahedron no internal renormalization
will be done by VASP!
This method is normally used if one has only a small number of k-points or if one wants to sele t some spe i k-points
whi h do not form a regular mesh (e.g. for al ulating the bandstru ture along some spe ial lines within the Brillouin zone,
se tion 9.3). Tetrahedron onne tion tables will rarely be given 'by hand'. Nevertheless this method for providing all k-point
oordinates and weights (and possibly the onne tion lists) is also important if the mesh ontains a very large number of kpoints: VASP (or an external tool alled 'k-points') an al ulate regular k-meshes automati ally (see next se tion) generating
an output le IBZKPT whi h has a valid KPOINTS-format. For very large meshes it takes a lot of CPU-time to generate the
mesh. Therefore, if you want to use the same k-mesh very frequently, do the automati generation only on e and opy the le
IBZKPT to the le KPOINTS. In subsequent runs, VASP an avoid a new generation by reading the expli it list given in this
le.
If the tetrahedron method is not used the KPOINTS le may end after the list of oordinates. The tetrahedron method
requires an additional onne tion list for the tetrahedra: In this ase, the next line must start with 'T' or 't' signaling that this
onne tion list is supplied. On the next line after this ' ontrol line' one must enter the number of tetrahedra and the volume
weight for a single tetrahedron (all tetrahedra must have the same volume). The volume weight is simply the ratio between the
tetrahedron volume and the volume of the (total) Brillouin zone. Then a list with the (symmetry degeneration) weight and the
four orner points of ea h tetrahedron follows (four integers whi h represent the indi es to the points in the k-point list given
above, 1 orresponds to the rst entry in the list). Warning: In ontrast to the weighting fa tors for ea h k-point you must
provide the orre t 'volume weight' and (symmetry degeneration) weight for ea h tetrahedron no internal renormalization
will be done by VASP!
This method is normally used if one has only a few number of k-points or if one wants to sele t some spe i k-points
whi h do not form a regular mesh (e.g. for al ulating the bandstru ture along some spe ial lines within the Brillouin zone,
se tion 9.3). Tetrahedron onne tion tables will rarely be given 'by hand'. Nevertheless this method for providing all k-point
oordinates and weights (and possibly the onne tion lists) as also important if the mesh ontains a very large number of kpoints: VASP (or an external tool alled 'k-points') an al ulate regular k-meshes automati ally (see next se tion) generating
an output le IBZKPT whi h has a valid KPOINTS-format. For very large meshes it takes a lot of CPU-time to generate the
mesh. Therefore, if you want to use the same k-mesh very
5.5.2

Strings of k-points for bandstru ture al ulations

To generated strings of k-points onne ting spe i points of the Brillouin zone, the third line of the KPOINTS le must
start with an L for line-mode:
k-points along high symmetry lines
10 ! 10 interse tions

38

FILES USED BY VASP

Line-mode
art
0 0 0
0 0 1

! gamma
! X

0 0
0.5 0

1
1

! X
! W

0.5 0
0 0

1
1

! W
! gamma

VASP will generate 10 k-points, between the rst and the se ond supplied point, 10 k-points between the third and the fourth,
and another 10 points between the nal two points. The oordinates of the k-points an be supplied in artesian (4th line starts
with or k) or in re ipro al oordinates (4th line starts with r):
k-points along high symmetry lines
10 ! 10 interse tions
Line-mode
re
0 0 0 ! gamma
0.5 0.5 0 ! X
0.5 0.5 0 ! X
0.5 0.75 0.25 ! W
0.5 0.75 0.25 ! W
0 0 0 ! gamma

This parti ular mode is useful for the al ulation of band-stru tures. When band stru tures are al ulated, it is required
to perform a fully self onsistent al ulations with a full k-point grid (see below) rst, and to perform a non-self onsistent
al ulation next (ICHARG=11, see Se . 6.14, 9.3).
5.5.3

Automati k-mesh generation

The se ond method generates k-meshes automati ally, and requires only the input of subdivisions of the Brillouin zone in ea h
dire tion and the origin ('shift') for the k-mesh. There are three possible input formats. The simplest one is only supported by
VASP.4.5 and newer versions:
Automati mesh
0
! number of k-points = 0 ->automati generation s heme
Auto
! fully automati
10
! length (l)

As before, the rst line is treated as a omment. On the se ond line a number smaller or equal 0 must be spe ied. In the
previous se tion, this value supplied the number of k-points, a zero in this line a tivates the automati generation s heme.
The fully automati s heme, sele ted by the rst hara ter in the third line ('a'), generates G entered Monkhorst-Pa k grids,
where the numbers of subdivisions along ea h re ipro al latti e ve tor are given by
N1 = max(1; l j~b1 j + 0:5)
N2 = max(1; l j~b2 j + 0:5)
N3 = max(1; l j~b3 j + 0:5):
bi are the re ipro al latti e ve tors, and j~bi j is their norm. VASP generates a equally spa ed k-point grid with the oordinates:

k = ~b1

n1
N1

+~b2

n2
N2

+~b3

n3
;
N3

n1 = 0:::; N1

1 n2 = 0:::; N2 1 n3 = 0:::; N3 1

Symmetry is used to map equivalent k-points to ea h other, whi h an redu e the total number of k-points signi antly. Useful
values for the length vary between 10 (large gap insulators) and 100 (d-metals).
A slightly enhan ed version, allows to supply the numbers for the subdivisions N1 , N2 and N3 manually:

39

FILES USED BY VASP

Automati mesh
0
! number of k-points = 0 ->automati generation s heme
Gamma
! generate a Gamma entered grid
4 4 4
! subdivisions N_1, N_2 and N_3 along re ipr. l. ve tors
0. 0. 0.
! optional shift of the mesh (s_1, s_2, s_3)

In this ase, the third line (again, only the rst hara ter is signi ant) might start with 'G' or 'g' for generating meshes
with their origin at the G point (as above) or 'M' or 'm', whi h sele ts the original Monkhorst-Pa k s heme. In the latter
ase k-point grids, with even (mod(N ; 2) = 0) subdivisions are shifted off G:
i

k = ~b1

n1 + 1=2 ~ n2 + 1=2 ~ n3 + 1=2

+ b2
+ b3
N1
N2
N3

The fth line is optional, and supplies an additional shift of the k-mesh ( ompared to the origin used in the Gamma entered
or Monkhorst-Pa k ase). Usually the shift is zero, sin e the two most important ases are overed by the ags 'M' or 'm',
'G' or 'g'. The shift must be given in multiples of the length of the re ipro al latti e ve tors, and the generated grids are then
('G' ase):
k = ~b1

n1 + s1
N1

+~b2

n2 + s2
N2

+~b3

n3 + s 3
:
N3

and ('M' ase):

k = ~b1

n1 + s1 + 1=2 ~ n2 + s2 + 1=2 ~ n3 + s3 + 1=2

+ b2
+ b3
:
N1
N2
N3

The sele tion 'M' without shift, is obviously equivalent to 'G' with a shift of 0.5 0.5 0.5, and vi e versa.
If the third line does not start with 'M', 'm', 'G' or 'g' an alternative input mode is sele ted. this mode is mainly for
experts, and should not be used for asual VASP users. Here one an provide dire tly the generating basis ve tors for the
k-point mesh (in artesian or re ipro al oordinates). The input le has the following format:
Automati
0
Cartesian
0.25 0.00
0.00 0.25
0.00 0.00
0.00 0.00

generation
0.00
0.00
0.25
0.00

The entry in the third line swit hes between artesian and re ipro al oordinates (as in the expli it input format des ribed rst
key hara ters 'C', ' ', 'K' or 'k' swit h to artesian oordinates). On the fth, sixth and seventh line the generating basis
ve tors must be given and the eighth line supplies the shift (if one likes to shift the k-mesh off G, default is to take the origin
at G, the shift is given in multiples of the generating basis ve tors, only (0,0,0) and (1/2,1/2,1/2) and arbitrary ombinations
are usually usefull). This method an always be repla ed by an appropriate Monkhorst-Pa k setting. For instan e for a f
latti e the setting
art
0.25 0 0
0 0.25 0
0 0 0.25
0.5 0.5 0.5

is equivalent to
Monkhorst-pa k
4 4 4
0 0 0

This input s heme is espe ially interesting to build meshes, whi h are based on the onventional ell (for instan e s for f
and b ), or the primitive ell if a large super ell is used. In the example above the k-point mesh is based on the s - ell. (for
the se ond input le the tetrahedron method an not be used be ause the shift breaks the symmetry (see below), whereas the
rst input le an be used together with the tetrahedron method). For more hints please read se tion 8.6.
Mind: The division s heme (or the generating basis of the k-mesh) must lead to a k-mesh whi h belongs to the same lass
of Bravais latti e as the re ipro al unit ell (Brillouin zone). Any symmetry-breaking set-up of the mesh annot be handled

FILES USED BY VASP

40

by VASP. Hen e su h set-ups are not allowed if you break this rule an error message will be displayed. Furthermore the
symmetrisation of the k-mesh an lead to meshes whi h an not be divided into tetrahedrons (at least not by the tetrahedron
division s heme implemented in VASP) if one uses meshes whi h do not have their origin at G (for ertain lower symmetri
types of Bravais latti es or ertain non-symmetry onserving shifts). Therefore only very spe ial shifts are allowed. If a shift
is sele ted whi h an not be handled you get an error message. For reasons of safety it might be a good hoi e to use only
meshes with their origin at G (swit h 'G' or 'g' on third line or odd divisions) if the tetrahedron method is used.
5.5.4

hexagonal latti es

We strongly re ommend to use only Gamma entered grids for hexagonal latti es. Many tests we have performed indi ate
that the energy onverges signi antly faster with Gamma entered grids than with standard Monkhorst Pa k grids. Grids
generated with the M setting in the third line, in fa t do not have full hexagonal symmerty.

5.6 IBZKPT le

The le IBZKPT is ompatible with the KPOINTS le and is generated if the automati k-mesh generation is sele ted in
the le KPOINTS. It ontains the k-point oordinates and weights (and if the tetrahedron method was sele ted additional
tetrahedron onne tion tables) in the 'Entering all k-points expli itly' format used for providing k-points 'by hand'. This le
an also be generated with the external tool:
> kpoints

IBZKPT may be opied to the le KPOINTS to save time, if one KPOINTS set is used several times.

5.7 POSCAR le

This le ontains the latti e geometry and the ioni positions, optionally also starting velo ities and predi tor- orre tor
oordinates for a MD-run. The usual format is:
Cubi BN
3.57
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Sele tive dynami s
Cartesian
0.00 0.00 0.00 T T F
0.25 0.25 0.25 F F F
Cartesian
0.01 0.01 0.01
0.00 0.00 0.00
optionally predi tor- orre tor oordinates
given on file CONTCAR of MD-run
....
....

or
Cubi BN
3.57
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Dire t
0.00 0.00 0.00
0.25 0.25 0.25

41

FILES USED BY VASP

The rst line is treated as a omment line (you should write down the 'name' of the system). The se ond line provides a
universal s aling fa tor ('latti e onstant'), whi h is used to s ale all latti e ve tors and all atomi oordinates. (If this value
is negative it is interpreted as the total volume of the ell). On the following three lines the three latti e ve tors dening the
unit ell of the system are given (rst line orresponding to the rst latti e ve tor, se ond to the se ond, and third to the third).
The sixth line supplies the number of atoms per atomi spe ies (one number for ea h atomi spe ies). The ordering must be
onsistent with the POTCAR and the INCAR le. The seventh line swit hes to 'Sele tive dynami s' (only the rst hara ter
is relevant and must be 'S' or 's'). This mode allows to provide extra ags for ea h atom signaling whether the respe tive
oordinate(s) of this atom will be allowed to hange during the ioni relaxation. This setting is useful if only ertain 'shells'
around a defe t or 'layers' near a surfa e should relax. Mind: The 'Sele tive dynami s' input tag is optional: The seventh line
supplies the swit h between artesian and dire t latti e if the 'Sele tive dynami s' tag is omitted.
The seventh line (or eighth line if 'sele tive dynami s' is swit hed on) spe ies whether the atomi positions are provided
in artesian oordinates or in dire t oordinates (respe tively fra tional oordinates). As in the le KPOINTS only the rst
hara ter on the line is signi ant and the only key hara ters re ognized by VASP are 'C', ' ', 'K' or 'k' for swit hing to
the artesian mode. The next lines give the three oordinates for ea h atom. In the dire t mode the positions are given by
R = x1~a1 + x2~a2 + x3~a3

(5.3)

where ~a1 3 are the three basis ve tors, and x1 3 are the supplied values. In the artesian mode the positions are only s aled
by the fa tor s on the se ond line of the POSCAR le
:::

:::

0x 1
1
R = s  x2 A

x3

(5.4)

The ordering of these lines must be orre t and onsistent with the number of atoms per spe ies on the sixth line. If your are
not sure whether you have a orre t input please he k the OUTCAR le, whi h ontains both the nal omponents of the
ve tor ~R, and the positions in dire t (fra tional) oordinates. If sele tive dynami s are swit hed on ea h oordinatetriplet

is followed by three additional logi al ags determining whether to allow hanges of the oordinates or not (in our example
the 1. oordinate of atom 1 and all oordinates of atom 2 are xed). If the line 'Sele tive dynami s' is removed from the le
POSCAR these ag will be ignored (and internally set to .T.).
Mind: The ags refer to the positions of the ions in dire t oordinates, no matter whether the positions are entered in artesian
or dire t oordinates. Therefore, in the example given above the rst ion is allowed to move into the dire tion of the rst and
se ond dire t latti e ve tor.
If no initial velo ities are provided, the le may end here. For mole ular dynami s the velo ities are initialised randomly
a ording to a Maxwell-Boltzmann distribution at the initial temperature TEBEG (see se tion 6.28).
Entering velo ities by hand is rarely done, ex ept for the ase IBRION=0 and SMASS=-2 (see se tion 6.29). In this ase
the initial velo ities are kept onstant allowing to al ulate the energy for a set of different linear dependent positions (for
instan e frozen phonons, se tion 9.11, dimers with varying bond-length, se tion 9.6). As previously the rst line supplies a
swit h between artesian oordinates and dire t oordinates. On the next lines the initial velo ities are provided. They are
given in units (A /fs, no multipli ation with the s aling fa tor in this ase) or (dire t latti e ve tor/timestep).
Mind: For IBRION=0 and SMASS=-2 the a tual steps taken are POTIM*read velo ities. To avoid ambiguities, set POTIM
to 1. In this ase the velo ities are simply interpreted as ve tors, along whi h the ions are moved. For the artesian swit h,
the ve tor is given in artesian oordinates(A , no multipli ation with the s aling fa tor in this ase) for the dire t swit h the
ve tor is given in dire t oordinates.
The predi tor- orre tor oordinates are only provided to ontinue a mole ular dynami run from a CONTCAR-le of a
previous run, they an not be entered by hand.

5.8 CONTCAR le

After ea h ioni step1 and at the end of ea h job a le CONTCAR is written. This le has a valid POSCAR format and an

be used for ' ontinuation' jobs.

For MD-runs (IBRION=0) CONTCAR ontains the a tual oordinates, velo ities and predi tor- orre tor oordinates
needed as an input for the next MD-job.
For relaxation jobs CONTCAR ontains the positions of the last ioni step of the relaxation If the relaxation run has not
yet onverged one should opy CONTCAR to POSCAR before ontinuing. For stati al ulations CONTCAR is identi al to
POSCAR.
1 whether the le an be read or not depends on the operating system. VASP writes, ushes and rewinds the le. If you stop or kill VASP it should be
possible to ontinue from the CONTCAR le.

FILES USED BY VASP

42

5.9 EXHCAR le

This le is not required in VASP.3.2 and VASP.4.X, be ause the required tables are al ulated by VASP dire tly. Use the EXHCAR le only with aution. If the le exists it must ontain a table for the ex hange- orrelation energy of the homogeneous
ele tron gas as a fun tion of the harge density in the interval [0,RHO(2). This le an be generated with the program
>

setex h

setex h is distributed with the pa kage, but it must be reated separately, by typing
>

make setex h

in the VASP dire tory.

If you exe ute setex h you are asked for several parameters, enter similar values as given below:
1 Perdew and Zunger, PHYS. REV. B23, 5048 (1982)
2 Vosko, Wilk and Nusair, CAN. J. PHYS. 58, 1200 (1980)
3 Gunnarson and Lundqvist
4 Hedin and Lundqvist, J. PHYS. C4, 2064 (1971)
5 Barth and Hedin
6 Wigner-interpolation
1
<<< hoose x -type
Relativisti orre tions? (.T. of .F.)
.T. <<< should be .T. for s alar rel. PP
Interpolation type from para- to ferromagneti orr.
0 ex hange-like 'standard interpolation'
1 Vosko-type fun tion (CAN. J. PHYS. 58, 1200 (1980)
0
<<< we re ommend 0
maximal small ele tron density RHO(1) ?
.5
number of points N(1) between 0 and RHO(1) ?
2000
maximal ele tron density RHO(2) ?
50.5

To get a good a ura y in the interpolation, the table is splitted in two regions, a low density region (0... maximal small
ele tron density RHO(1) ?) and a high density region ( maximal ele tron density RHO(2) ?). This allows an a urate
interpolation for atoms and mole ules. As a rude guideline RHO(2) should not ex eed 200, for transition metals this value
was suf ient, and we generally re ommend this setting for all materials. For 'simple' elements of the main group a value
around 10 is suf ient. The orrelation type sele ted should be the same as used for the pseudopotential generation (usually
Ceperley-Alder as parameterized by Perdew and Zunger with relativisti orre tions, i.e. swit h '1').
Starting from version 3.2 VASP generates the EXHCAR le internally, in this ase the parameters (given in the example
session above) are used to reate the table, only the rst parameter is adopted to the pseudopotential.

5.10 CHGCAR le

This le ontains the latti e ve tors, atomi oordinates, the total harge density multiplied by the volume r(r)  V ell on the
ne FFT-grid (NG(X,Y,Z)F), and the PAW one- enter o upan ies. CHGCAR an be used to restart VASP from an existing
harge density, for visualisation the CHG le should be used, sin e the PAW-one entre o upan ies are dif ult to parse. It
is possible to avoid that the CHGCAR is written by setting
LCHARG

= .FALSE.

in the INCAR le (see se tion 6.48). In VASP, the density is written using the following ommands in Fortran:
WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,NGXC),NY=1,NGYZ),NZ=1,NGZC)

The x index is the fastest index, and the z index the slowest index. The le an be read format-free, be ause at least in new
versions, it is guaranteed that spa es separate ea h number. Please do not forget to divide by the volume before visualizing
the le!
For spinpolarized al ulations, two sets of data an be found in the CHGCAR le. The rst set ontains the total harge
density (spin up plus spin down), the se ond one the magnetization density (spin up minus spin down). For non ollinear

FILES USED BY VASP

43

al ulations the CHGCAR le ontains the total harge density and the magnetisation density in the x, y and z dire tion in
this order.
For dynami simulation (IBRION=0), the harge density on the le is the predi ted harge density for the next step: i.e. it
is ompatible with CONTCAR, but in ompatible with the last positions in the OUTCAR le. This allows the CHGCAR and
the CONTCAR le to be used onsistently for a mole ular dynami s ontinuation job. For stati al ulations and relaxations
(IBRION=-1,1,2) the written harge density is the self onsistent harge density for the last step and might be used e.g. for
a urate band-stru ture al ulations (see se tion 9.3).
Mind: Sin e the harge density written to the le CHGCAR is not the self onsistent hargedensity for the positions on the
CONTCAR le, do not perform a bandstru ture al ulation (ICHARG=11) dire tly after a dynami simulation (IBRION=0)
(see se tion 9.3).

5.11 CHG le

This le ontains the latti e ve tors, atomi oordinates and the total harge density multiplied by the volume r(r)  V ell on
the ne FFT-grid (NG(X,Y,Z)F) at every tenth MD step i.e.
MOD(NSTEP,10)==1,

where NSTEP starts from 1. To save dis spa e less digits are written to the le CHG than to CHGCAR. The le an be used
to provide data for visualization programs for instan e IBM data explorer. (For the IBM data explorer, a tool exists to onvert
the CHG le to a valid data explorer le). It is possible to avoid that the CHG le is written out by setting
LCHARG = .FALSE.

in the INCAR le (see se tion 6.48). The data arrangement of the CHG le is similar to that of the CHGCAR le (see se tion
5.10), with the ex eption of the PAW one entre o upan ies, whi h are missing on the CHG le.

5.12 WAVECAR le

The WAVECAR le is a binary le ontaining the following data:
NBAND
ENCUTI
AX
CELEN
FERWE
CPTWFP

number of bands
'initial' ut-off energy
'initial' basis ve tors defining the super ell
('initial') eigenvalues
('initial') Fermi-weights
('initial') wavefun tions

Usually WAVECAR provides ex ellent starting wavefun tions for a ontinuation job. For dynami simulation (IBRION=0)
the wavefun tions in the le are usually those predi ted for the next step: i.e. the le is ompatible with CONTCAR. The
WAVECAR, CHGCAR and the CONTCAR le an be used onsistently for a mole ular dynami s ontinuation job. For
stati al ulations and relaxations (IBRION=-1,1,2) the written wavefun tions are the solution of the KS-equations for the
last step. It is possible to avoid, that the WAVECAR is written out by setting
LWAVE = .FALSE.

in the INCAR le (see se tion 6.48)

Mind: For dynami simulations (IBRION=0) the WAVECAR le ontains predi ted wavefun tions ompatible with CONTCAR. If you want to use the wavefun tions for additional al ulations, rst opy CONTCAR to POSCAR and make another
stati (ISTART=1; NSW=0) ontinuation run with ICHARG=1.

5.13 TMPCAR le

TMPCAR is a binary le whi h is generated during dynami simulations and relaxation jobs using full wavefun tion predi ation. It ontains the ioni positions and wavefun tion of the previous two steps. Those are needed for the extrapolation of
the wavefun tions. It is possible to use the le TMPCAR for MD ontinuation jobs by setting the ag ISTART=3 on the le
INCAR (see des ription of INCAR, se tion 6.13, 6.25).
Instead of the TMPCAR le VASP.4.X an also use internal s rat h le. This is faster and more ef ient but requires of
ourse more memory (see se tion 6.25 for more details).

44

FILES USED BY VASP

5.14 EIGENVALUE le

The le EIGENVALUE ontains the Kohn-Sham-eigenvalues for all k-points, at the end of the simulation. For dynami
simulation (IBRION=0) the eigenvalues on the le are usually that one predi ted for the next step: i.e. the le is ompatible
with CONTCAR. For stati al ulations and relaxations (IBRION=-1,1,2) the eigenvalues are the solution of KS-equations
for the last step.
Mind: For dynami simulations (IBRION=0) the EIGENVAL le ontains predi ted wavefun tions ompatible with
CONTCAR. If you want to use the eigenvalues for additional al ulations, rst opy CONTCAR to POSCAR and make
another stati (ISTART=1; NSW=0) ontinuation run with ICHARG=1.

5.15 DOSCAR le

The le DOSCAR ontains the DOS and integrated DOS. The units are number of states/unit ell. For dynami simulations
and relaxations, an averaged DOS and an averaged integrated DOS is written to the le. For a des ription of how the averaging
is done see 6.20, 6.36). The rst few lines of the DOSCAR le are made up by a header whi h is followed by NDOS lines
holding three data
energy

DOS

integrated DOS

The density of states (DOS) n , is a tually determined as the differen e of the integrated DOS between two pins, i.e.
n (ei ) = (N (ei )

N ( ei

De;

1 ))=

where De is the distan e between two pins (energy differen e between two grid point in the DOSCAR le), and N (e ) is the
integrated DOS
i

N ( ei ) =

ei

n(e)d e:

This method onserves the total number of ele trons exa tly. For spin-polarized al ulations ea h line holds ve data
energy

DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)

If RWIGS or LORBIT (Wigner Seitz radii, see se tion 6.326.33) is set in the INCAR le, a lm- and site-proje ted DOS is
al ulated and also written to the le DOSCAR. One set of data is written for ea h ion, ea h set of data holds NDOS lines
with the following data
energy s-DOS p-DOS d-DOS

or
energy s-DOS(up) s-DOS(down) p-DOS(up) p-DOS(dwn) d-DOS(up) d-DOS(dwn)

for the non spin-polarized and spin polarized ase respe tively. As before the written densities are understood as the differen e
of the integrated DOS between two pins.
For non- ollinear al ulations, the total DOS has the following format:
energy

DOS(total)

integrated-DOS(total)

Information on the individual spin omponents is available only for the site proje ted density of states, whi h has the format:
energy s-DOS(total) s-DOS(mx) s-DOS(my) s-DOS(mz) p-DOS(total) p-DOS(mx) ...

In this ase, the (site proje ted) total density of states (total) and the (site proje ted) energy resolved magnetization density in
the x (mx), y (my) and z (mz) dire tion are available.
In all ases, the units of the l- and site proje ted DOS are states/atom/energy.
The site proje ted DOS is not evaluated in the parallel version for the following ases:
vasp.4.5, NPAR6=1
vasp.4.6, NPAR6=1, LORBIT=0-5

no site proje ted DOS

no site proje ted DOS

In vasp.4.6 the site proje ted DOS an be evaluated for LORBIT=10-12, even if NPAR is not equal 1 ( ontrary to previous
releases).
Mind: For relaxations, the DOSCAR is usually useless. If you want to get an a urate DOS for the nal onguration,
rst opy CONTCAR to POSCAR and ontinue with one stati (ISTART=1; NSW=0) al ulation.

FILES USED BY VASP

45

5.16 PROCAR le

For stati al ulations, the le PROCAR ontains the spd- and site proje ted wave fun tion hara ter of ea h band. The wave
fun tion hara ter is al ulated by proje ting the wavefun tions onto spheri al harmoni s that are non zero within spheres of
a radius RWIGS around ea h ion. RWIGS must be spe ied in the INCAR le in order to obtain the le (see se tion 6.32).
Mind: that the spd- and site proje ted hara ter of ea h band is not evaluated in the parallel version if NPAR6=1.

5.17 PCDAT le

File PCDAT ontains the pair orrelation fun tion. For dynami simulations (IBRION>=0) an averaged pair orrelation is
written to the le (see se tions 6.20, 6.30).

5.18 XDATCAR le

After NBLOCK ioni steps the ioni onguration is written to the le XDATCAR (see se tions 6.20).

5.19 LOCPOT le

Available up from VASP version 2.0.
The LOCPOT le ontains the total lo al potential (in eV). To write this le, the line
LVTOT

= .TRUE.

must exist on the INCAR le (see se tion 6.48). In the present version (VASP.4.4.3), the ele trostati part of the potential
only is written (ex hange orrelation is not added). This is desirable for the evaluation of the work-fun tion, be ause the
ele trostati potential onverges more rapidly to the va uum level than the total potential. However if the ex hange orrelation
potential is to be in luded, hange one line in main.F:
! omment out the following line to add ex hange orrelation
!
INFO%LEXCHG=-1
CALL POTLOK(...)
Mind: Older version might have had a different behavior, when they were retrieved from the server. Please always he k
yourself, whether main.F is working in the way you expe t (simply sear h for LEXCHG=-1 in main.F). If the line LEXCHG=-1

is ommented out, the ex hange orrelation is added. It is re ommended to avoid wrap around errors, when evaluating
LOCPOT. This an be done by spe ifying PREC=High in the INCAR le.
The data arrangement on the LOCPOT le is similar to that of the CHGCAR le (see se tion 5.10).

5.20 ELFCAR le

Available up from VASP version 3.2.
The ELFCAR le is reated when the LELF ag (see se tion 6.50) in the INCAR le is set to .TRUE. and ontains the
so- alled ELF (ele tron lo alization fun tion).
It has the same format as the CHG le. It is re ommended to avoid wrap around errors, when evaluating ELFCAR le. This
an be done by spe ifying PREC=High in the INCAR le.

5.21 PROOUT le

Available up from VASP version 3.2.
This le ontains the proje tion of the wavefun tions onto spheri al harmoni s that are non zero within spheres of a radius
N jf i).
RWIGS entered at ea h ion. (PNlmnk  hYlm
nk
It is written out only if the LORBIT ag (see se tion 6.33) in the INCAR le is set and an appropriate RWIGS (see se tion
6.32) has been dened.

FILES USED BY VASP

46

Format:
1st line: PROOUT
2nd line: number of kpoints, bands and ions
3rd line: twi e the number of types followed by the number of ions for ea h type
4th line: the Fermi weights for ea h kpoint (inner loop) and band (outer loop)
line 5 - . . . : real and imaginary part of the proje tion PNlmnk for every lm-quantum number (inner loop), band, ion per type,
kpoint and ion-type (outer loop)
below : augmentation part
and nally: the orresponding augmentation part of the proje tions for every lm-quantum number (inner loop), ion per type,
ion-type, band and kpoint (outer loop)
This information makes it possible to onstru t e.g. partial DOSs proje ted onto bonding and anti-bonding mole ular orbitals
or the so- alled oop ( rystal overlap population fun tion).
5.22

makeparam utility

The makeparam utility allows to he k the required memory amount. The program is ompiled (seriel version only) by typing
make makeparam

in the dire tory, where VASP is lo ated.

The program is started by typing
makeparam

and it prompts the memory requirement to the s reen.

5.23

Memory requirements

The memory requirements of VASP an easily ex eed your omputer fa ilities. In this ase the rst step is to estimate where
the ex essive memory requirements derive from. There are two possibilities:
 Storage of wave fun tions: All bands for all k-points must be kept in memory at the same time. The memory require-

ments for the wave fun tions are:

NKDIM*NBANDS*NRPLWV*16

The fa tor 16 arises from the fa t that all quantities are COMPLEX*16.
 Work arrays for the representation of the harge density, lo al potentials, stru ture fa tor and large work arrays: A total

of approximately 10 arrays is allo ated on the se ond ner grid:

4*(NGXF/2+1)*NGYF*NGZF*16

On e again all quantities are COMPLEX*16.

Try to redu e the memory requirements by redu ing the orresponding parameters. See se tion 8 for a dis ussion of the
minimal requirements for these parameters.

47

THE INCAR FILE

Table 1: The INCAR le for a Copper surfa e al ulation.

SYSTEM = Rhodium surfa e al ulation
Start parameter
ISTART =
ICHARG =
INIWAV =

for
0
2
1

this Run:
job : 0-new 1- ont 2-same ut
harge: 1-file 2-atom 10- onst
ele tr: 0-lowe 1-rand

Ele troni Relaxation 1

ENCUT = 200.00 eV
IALGO =
18
algorithm NELM =
60;
EDIFF = 1E-04 stopping- riterion for ELM
BMIX = 2.0
TIME = 0.05
Ioni Relaxation
EDIFFG = .1E-02
NSW
=
9
IBRION = 2
POTIM =

10.0

NELMIN= 0; NELMDL= 3

# of ELM steps m

stopping- riterion for IOM

number of steps for IOM
time-step for ion-motion

POMASS = 102.91
ZVAL = 11.0
DOS related values:
SIGMA =
0.4; ISMEAR = 1 broad. in eV, -4-tet -1-fermi 0-gaus

6 The INCAR File

INCAR is the entral input le of VASP. It determines 'what to do and how to do it', and an ontain a relatively large number
of parameters. Most of these parameters have onvenient defaults, and a user unaware of their meaning should not hange
any of the default values. Be very areful in dealing with the INCAR le, it is the main sour e of errors and false results!
The INCAR le is a tagged format free-ASCII le: Ea h line onsists of a tag (i.e. a string) the equation sign '=' and a
number of values. It is possible to give several parameter-value pairs ( tag = values ) on a single line, if ea h of these pairs
are separated by a semi olon ';'. If a line ends with a ba kslash the next line is a ontinuation line. Comments are normally
pre eded by the number sign '#', but in most ases omments an be append to a parameter-value pair without the '#'. In this
ase semi olons should be avoided within the omment.
A typi al (relatively omplex) INCAR is given in Tab 1. The following se tions will des ribe the parameters given in the
INCAR le.
Espe ially the initialization of all things might be a little bit ompli ated, please read the se tion 6.2 arefully; it gives
some hints how the initialization parameters intera t, and how they might be used together.
6.1

All parameters (or at least most)

Here is a short overview of all parameters urrently supported. Parameters whi h are used frequently are emphasized.

48

THE INCAR FILE

NGX, NGY, NGZ

NGXF,NGYF,NGZF
NBANDS

NBLK

SYSTEM

NWRITE
ISTART
ICHARG
ISPIN
MAGMOM
INIWAV
ENCUT
PREC
PREC

NELM, NELMIN and NELMDL

EDIFF
EDIFFG
NSW

NBLOCK and KBLOCK

IBRION
ISIF

IWAVPR
ISYM
SYMPREC
LCORR
POTIM
TEBEG, TEEND
SMASS
NPACO and APACO
POMASS
ZVAL
RWIGS

NELECT
NUPDOWN
EMIN, EMAX
ISMEAR
SIGMA
ALGO
IALGO
LREAL
ROPT

GGA
VOSKOWN
DIPOL
AMIX, BMIX
WEIMIN, EBREAK, DEPER
TIME
LWAVE,LCHARG and LVTOT

LELF
LORBIT
NPAR
LSCALAPACK
LSCALU
LASYNC

FFT mesh for wavefun tions (Se . 6.3,6.10)

FFT mesh for harges (Se . 6.3,6.10)
number of bands in luded in the al ulation (Se . 6.4)
blo king for some BLAS alls (Se . 6.5)
name of System
verbosity write-ag (how mu h is written)
startjob: 0-new 1- ont 2-same ut
harge: 1-le 2-atom 10- onst
spin polarized al ulation (2-yes 1-no)
initial mag moment / atom
initial ele tr wf. : 0-lowe 1-rand
energy utoff in eV
pre ession: medium, high or low
VASP.4.5 also: normal, a urate
nr. of ele troni steps
stopping- riterion for ele troni upd.
stopping- riterion for ioni upd.
number of steps for ioni upd.
inner blo k; outer blo k
ioni relaxation: 0-MD 1-quasi-New 2-CG
al ulate stress and what to relax
predi tion of wf.: 0-non 1- harg 2-wave 3- omb
symmetry: 0-nonsym 1-usesym
pre ession in symmetry routines
Harris- orre tion to for es
time-step for ion-motion (fs)
temperature during run
Nose mass-parameter (am)
distan e and nr. of slots for P.C.
mass of ions in am
ioni valen e
Wigner-Seitz radii
total number of ele trons
x spin moment to spe ied value
energy-range for DOSCAR le
part. o upan ies: -5 Blo hl -4-tet -1-fermi 0-gaus 0 MP
broadening in eV -4-tet -1-fermi 0-gaus
algorithm: Normal (Davidson) Fast Very Fast (RMM-DIIS)
algorithm: use only 8 (CG) or 48 (RMM-DIIS)
non-lo al proje tors in real spa e
number of grid points for non-lo al proj in real spa e
x -type: PW PB LM or 91
use Vosko, Wilk, Nusair interpolation
enter of ell for dipol
tags for mixing
spe ial ontrol tags
spe ial ontrol tag
reate WAVECAR/CHGCAR/LOCPOT
reate ELFCAR
reate PROOUT
parallelization over bands
swit h off s aLAPACK
swit h of LU de omposition
overlap ommun ation with al ulations

49

THE INCAR FILE

6.2 Frequently used settings in the INCAR le

6.2.1 Stati al ulations
Just remove the WAVECAR le and start from s rat h, no parameters must be spe ied in the INCAR le. The defaults for
some parameters will be:
ISTART
ICHARG
INIWAV
NELM
NELMIN
NELMDL
EDIFF

=
=
=
=
=
=
=

0
2
1
40
2
-5
10E-4

#
#
#
#
#
#
#

startjob: no WAVECAR file

harge: from atoms
random initialization for wf.
maximum of 40 ele troni steps
minimum of two steps
no update of harge for 3 steps
a ura y for ele troni minimization

6.2.2 Continuation of a al ulation

In some ases it makes sense to start from an old WAVECAR le (for instan e to ontinue relaxation or to ontinue with an
in reased energy utoff ENCUT). In this ase just keep the WAVECAR le and start VASP. Again, an empty INCAR le will
suf e. The defaults are now:
ISTART
ICHARG
NELM
NELMIN
NELMDL

=
=
=
=
=

1
0
40
2
0

#
#
#
#
#

ontinue from WAVECAR file

harge from wavefun tions
maximum of 40 ele troni steps
minimum of two steps
immediately update harge

You an set ICHARG=1 by hand if an old CHGCAR le exists. If the harge sloshing is signi ant this will save a few steps,
ompared to the default setting. To ontinue relaxation from a previous run opy the CONTCAR le to POSCAR.
6.2.3 Re ommended minimum setup
Although the previous al ulations an be performed using an empty INCAR le it is re ommended to spe ify a few parameter
always manually
PREC = Normal
ENCUT = 300
LREAL = .FALSE. or Auto
ISMEAR = 0 or 1 or -5

#
#
#
#

pre ision normal

utoff used throughout all al ulations
real spa e proje tion yes / no
method to determine partial o upan ies

These four parameters should be present in all al ulations. They ompletely ontrol the te hni al a ura y of the al ulations in parti ular the basis sets (ENCUT), and wether the real spa e proje tion s heme is used or not. Total energies of two
al ulations should be only ompared and subtra ted, if the rst three parameters are set identi ally in both al ulations.
Ideally the parameter ISMEAR should be also identi al throughout all al ulations (but this might be dif ult in some ases).
6.2.4 Ef ient relaxation from an unreasonable starting guess
If you want to do an ef ient relaxation from a onguration that is not lose to the minimum, set the following values in the
INCAR le (for briefness the re ommended setup is la king, see Se . 6.2.3):
NELMIN
EDIFF
EDIFFG
NSW
IBRION

=
=
=
=
=

5
1E-2
-0.3
10
2

#
#
#
#
#

do a minimum of four ele troni steps

low a ura y
a ura y of ions not too high
10 ioni steps in ions
use CG algorithm

This way only low a ura y will be required in the rst few steps, but sin e a minimum of 5 ele troni steps is done the
a ura y of the al ulated ele troni groundstate will gradually improve. If you are a slightly advan ed user you an also use
the damped MD algorithm, whi h is usually more ef ient than the CG one:
IBRION = 1 ; SMASS = 0.4 # damped MD
POTIM = 0.4
# time step needs to hosen with are

In this ase, a too large POTIM will result in divergen e.

50

THE INCAR FILE

6.2.5

Ef ient relaxation from a pre- onverged starting guess

Close to a lo al minimum the variable-metri (RMM-DIIS algorithm) is most ef ient. INCAR le (for briefness the re ommended setup is la king, see Se . 6.2.3):
NELMIN
EDIFF
EDIFFG
NSW
MAXMIX

=
=
=
=
=

8
1E-5
-0.01
20
80

IBRION = 1
NFREE = 10

#
#
#
#
#

do a minimum of ten ele troni steps

high a ura y for ele troni groundstate
small toleran e for ions
20 ioni steps should do
keep diele tri fun tion between ioni movements

#
#

use RMM-DIIS algorithm for ions

estimated degrees of freedom of the system

Now very a urate for es are required (EDIFF is small). In addition a minimum of eight ele troni steps is done between ea h
ioni updated, so that the ele troni groundstate is always al ulated with very high a ura y. NELMIN=8 is only required
for systems with extreme harge sloshing whi h are very hard to onverge ele troni ally. For most systems values between
NELMIN=4 and NELMIN=6 are suf ient.
6.2.6 Mole ular dynami s
Please see se tion 9.7.
6.2.7 Making the al ulations faster
Use the following lines in the INCAR le to improve the ef ien y of VASP for large systems:
ALGO = Fast
LREAL = A
NSIM = 4

# RMM-DIIS algorithm for ele trons

# evaluate proje tion operators in real spa e
# blo ked algorithm update, four bands at a time

In additions you might try to set the MAXMIX tag.

6.3

NGX, NGY, NGZ and NGXF, NGYF, NGZF-tags

NGX, NGY, NGZ ontrols the number of grid-points in the FFT-mesh into the dire tion of the three latti e-ve tors. X orresponds

to the rst, Y to the se ond and Z to the third latti e-ve tor (X,Y and Z are not onne ted with artesian oordinates, don't be
fooled by the histori al naming onventions).
NGXF, NGYF, NGZF ontrols the number of grid-points for a se ond ner FFT-mesh. On this mesh the lo alized augmentation harges are represented, if ultrasoft (US) Vanderbilt potentials or the PAW method are used. In addition, lo al potentials
(ex hange- orrelation, Hartree-potential and ioni potentials) are also al ulated on this se ond ner FFT-mesh if (and only
if) US-pseudopotentials are used.
Mind: There is no need to set NGXF to a value larger than NGX, if you do not use US-pseudopotential or the PAW method.
In this ase ,neither the harge density nor the lo al potentials are set on the ne mesh. The only result is a onsiderable waste
of storage. In this ase set NGXF, NGYF, NGZF simply to 1.
In VASP.4.X all parameters are determined during runtime, either defaults are used Se . 6.10 or 5.22 or NGX et . are
read from the INCAR le, see Se . 6.3).
6.4

NBANDS-tag

NBANDS determines the a tual number of bands in the al ulation. To get additional information how to set NBANDS please
read also se tion 8.1.
6.5

NBLK-tag

This determines the blo king fa tor in many BLAS level 3 routines.
In some ases, VASP has to perform a unitary transformation of the urrent wave fun tions. This is done using a work array
CBLOCK and the following FORTRAN ode:

51

THE INCAR FILE

DO 100 IBLOCK=0,NPL-1,NBLK
ILEN=MIN(NBLK,NPL-IBLOCK)
DO 200 N1=1,N
DO 200 M=1,ILEN
CBLOCK(M,N1)=C(M+IBLOCK,N1)
C(M+IBLOCK,N1)=0
200 CONTINUE
C

C(IBLOCK+I,N)=SUM_(J,K) CH(I,K) CBLOCK(K,N)

CALL ZGEMM ('N', 'N', ILEN, N, N, (1.,0.), CBLOCK, NBLK, CH, N,
& (1.,0.), C(IBLOCK+1,1), NDIM)
100 CONTINUE

ZGEMM is the matrix  matrix multipli ation ommand of the BLAS pa kage. The task performed by this all is indi ated
by the omment line written above the ZGEMM all. Generally NBLK=16 or 32 is large enough for super-s alar ma hines. A
large value might be ne essary on ve tor ma hines for optimal performan e (NBLK=128).
6.6

SYSTEM-tag

SYSTEM = string

Default: unknown system.

The system tag is followed by a string whi h possibly ontains blanks. The 'title' string is for the user only and should help
the user to identify what he wants to do with this spe i input le. Help yourself and be as verbose as you an. The string is
read in and written to the main output le OUTCAR.
6.7

NWRITE-tag

NWRITE = 0 | 1 | 2 | 3 | 4

Default:

This ag determines how mu h will be written to the le OUTCAR ('verbosity ag').
0

at ea h ele troni iteration

onvergen e information
eigenvalues
DOS + harge density

f
f
f+l
f+l

f
f
i
i

e
e
i
i

e
e
e
e

and their ontributions

stress
basis-ve tors
for es
timing-information

i
i
f+l
f+l

i
i
i
i

i
i
i
i
X

i
i
i
i
X

NWRITE
ontributions to ele troni energy

total energy

f+l
f
i
e
X

rst and last ioni step

rst ioni step
ea h ioni step
ea h ele troni step
when appli able

For long MD-runs use NWRITE=0 or NWRITE=1. For short runs use NWRITE=2. NWRITE=3 might give information if something
goes wrong. NWRITE=4 is for debugging only.

52

THE INCAR FILE

ENCUT-tag

6.8

ENCUT = kineti energy utoff

default taken from POTCAR-le

Cut-off energy for plane wave basis set in eV. All plane-waves with a kineti -energy smaller than E ut are in luded in the
basis set: i.e.
jG + kj < G ut

with

E ut =

h2 2
G
2m ut

The number of plane waves differs for ea h k-point, leading to a superior beahviour for e.g. energy-volume al ulations. If
the volume is in reased the total number of plane waves hanges fairly smoothly. The riterion jGj < G ut (i.e. same basis set
for ea h k-point) would lead to a very rough energy-volume urve and, generally, slower energy onvergen e.
Starting from version VASP 3.2 the POTCAR les ontains a default ENMAX (and ENMIN) line, therefore it is in prin iple
not ne essary to spe ify ENCUT in the INCAR le. For al ulations with more than one spe ies, the maximum utoff (ENMAX
or ENMIN) value is used for the al ulation (see below, Se . 6.10). For onsisten y reasons we still re ommend to spe ify the
utoff manually in the INCAR le and keep in onstant throughout a set of al ulations.

ENAUG-tag

6.9

ENCUT = kineti energy utoff for augmentation harges

default from POTCAR le

Cut-off for the augmentation harges. This line determines NGXF, NGYF and NGZF (see also se tion 6.10).
6.10

PREC-tag

PREC = Low | Medium | High | Normal | A urate | Single

Default:

Medium for VASP.4.X

Normal for VASP.5.X

The settings Normal and A urate are only available in VASP.4.5 and newer versions. The setting Single is only available
in VASP.5.1.
Changing the PREC parameter inuen es the default for four sets of parameters (ENCUT; NGX, NGY, NGZ; NGXF, NGYF, NGZF
and ROPT), and it is also possible to obtain the same hara teristi s by hanging the orresponding parameters in the INCAR
le (VASP.4.X) dire tly.
 The PREC-ag determines the energy utoff ENCUT, if (and only if) no value is given for ENCUT in the INCAR
le. For PREC=Low, ENCUT will be set to the maximal ENMIN value found in the POTCAR les. For PREC=Medium
and PREC=A urate, ENCUT will be set to maximal ENMAX value found on the POTCAR le (see 5.4). Finally for
PREC=High, ENCUT is set to the maximal ENMAX value in the POTCAR le plus 30%. PREC=High guarantees that the
absolute energies are onverged to a few meV, and it ensures that the stress tensor is onverged within a few kBar. In

general, an in reased energy utoff is only required for a urate evaluation of quantities related to the stress tensor (e.g.
elasti properties).
The following table summarizes how PREC determines other ags in the INCAR le:
PREC
Normal
Single
A urate

ENCUT
max(ENMAX)
max(ENMAX)
max(ENMAX)

NGx
3/2 G ut
3/2 G ut
2 G ut

NGxF
2 NGx
NGx
2 NGx

ROPT

Low
Med
High

max(ENMIN)
max(ENMAX)
max(ENMAX)*1.3

3/2 G ut
3/2 G ut
2 G ut

3 Gaug
4 Gaug
16/3 Gaug

-1E-2
-2E-3
-4E-4

h2 G 2 = ENCUT
ut
2me
j

h2 G 2 = ENAUG
aug
2me
j

-5E-4
-5E-4
-2.5E-4

53

THE INCAR FILE

max(ENMAX/ENMIN) orresponds to the maximum

ENMAX/ENMIN found in POTCAR

ENAUG defaults to the maximum EAUG found in POTCAR

FFT-grids (NGX, NGY, NGZ and NGFX, NGFY, NGFZ):

~ -ve tors that are twi e
For PREC=High and PREC=A urate, wrap around errors are avoided (see se tion 7.2, all G
as large as the ve tors in luded in the basis set are taken into a ount in the FFT's). For PREC=Low, PREC=Medium
or PREC=Normal, the FFT grids are redu ed, and 3/4 of the required values are used. Usually PREC=medium and
PREC=Normal, are suf iently a urate with errors less than 1 meV/atom.
In addition, the PREC tag determines the spa ing for the grids representing the augmentation harges, harge densities
and potentials (NGFX, NGFY, NGFZ). For PREC=A urate and PREC=Normal, the support grid ontains twi e as many
points in ea h dire tion as the grids for the wavefun tions (NGXF= 2  NGX, NGYF= 2  NGY, NGZF= 2  NGZ).
PREC=Single is identi al to PREC=Normal, exe pt that the double grid te hnique is not applied. This is onvenient of
you need to ut down on storage demands, or want to redu e the size of the CHG and CHGCAR le (for s anning
tunneling mi ros opy simulation, it is re ommended to use PREC=Single). In all other ases, they are determined by
some rather heuristi formula from ENAUG (see Se . 6.9).
If real spa e proje tors are used, ROPT (whi h ontrolls the number of grid points within the integration sphere around
ea h ion, see Se . 6.38) is set to
for LREAL=O the defaults are:
PREC=
PREC=
PREC=
PREC=
PREC=

Low
Med
Normal
A urate
High

700 points in the real spa e sphere (ROPT=0.67)

1000 points in the real spa e sphere (ROPT=1.0)
1000 points in the real spa e sphere (ROPT=1.0)
1000 points in the real spa e sphere (ROPT=1.0)
1500 points in the real spa e sphere (ROPT=1.5)

For LREAL=A the defaults are:

PREC=
PREC=
PREC=
PREC=
PREC=

Low
Med
Normal
A urate
High

ROPT=-1E-2
ROPT=-2E-3
ROPT=-5E-4
ROPT=-2.5E-4
ROPT=-4E-4

This behaviour an be overwritten by spe ifying the option ROPT in the INCAR le. For mixed atomi spe ies we, in
fa t, strongly re ommend to use LREAL=A (see se tion 6.38).
We re ommend to use PREC=Normal for al ulations in VASP.4.5 (default in VASP.5.X) and PREC=Medium for VASP.4.4.
PREC=A urate avoids wrap around errors and uses an augmentation grid that is exa tly twi e as large as the oarse grid
for the representation of the pseudo wavefun tions. PREC=A urate in reases the memory requirements somewhat, but it
should be used, if very a urate for es (phonons and se ond derivatives) are required. The a ura y of for es an be further
improved by spe ifying ADDGRID = .TRUE. (see Se . 6.55).
New manual entry for

PREC=High:

The use of PREC=High is no longer re ommend (and exists only for ompatibility reasons). For an a urate stress tensor
the energy utoff should be in reased manually, and if additionally very a urate for es are required, PREC=A urate an
be used in ombination with an in rease energy utoff. Note, that we now re ommend to spe ify the energy utoff always
manually in the INCAR le, to avoid in ompatibilities between al ulations (see Se . 6.2.3).
Old manual entry for PREC=High:
PREC=High, should be used if properties like the stress tensor are evaluated. If PREC=High al ulations are too expensive,
ENMAX an also be in reased manually in the INCAR le, sin e this is usually suf ient to obtain a reliable stress-tensor.

6.11

ISPIN-tag

ISPIN = 1 or 2

default: ISPIN = 1
For ISPIN=1 non spin polarized al ulations are performed, whereas for ISPIN=2 spin polarized al ulations are performed.

54

THE INCAR FILE

6.12

MAGMOM-tag

Default

NIONS*1

Spe ies the initial magneti moment for ea h atom, if and only if ICHARG is equal 2, or if the CHGCAR le ontains
no magnetisation density (ICHARG=1). If one is sear hing for a spin polarised (magneti or antiferromagneti ) solution, it
is usually safest to start from larger lo al magneti moments, and in some ases, the default values might not be suf iently
big. A save default is usually the experimental magneti moment multiplied by 1.2 or 1.5. It is important to emphasis that
the MAGMOM tag is used only, if the CHGCAR le holds no information on the magnetisation density, and if the initial harge
density is not al ulated from the wavefun tions supplied in the WAVECAR le. This means that the MAGMOM tag is usefull
for two kind of al ulations
 Cal ulations starting from s rat h with no WAVECAR and CHGCAR le.
 Cal ulations starting from a non magneti WAVECAR and CHGCAR le (ICHARG = 1). Often su h al ulations

onverge more reliably to the desired magneti onguration than al ulations of the rst kind. Hen e, if you have
problems to onverge to a desired magneti solution, try to al ulate rst the non magneti groundstate, and ontinue
from the generated WAVECAR and CHGCAR le. For the ontinuation job, you need to set
ISPIN=2
ICHARG=1

in the INCAR le.

Starting from VASP.4.4.4, VASP also determines, whether the magneti moments supplied in the MAGMOM line break the
symmetry. If they do, the orresponding symmetry operations are removed and not applied during the symmetrization of
harges and for es. This means that antiferromagneti al ulations an be performed by spe ifying anti-parallel magneti
moments for the atoms in the ell
MAGMOM = 1 -1

As an example onsidere AF b Cr with the POSCAR le:

Cr: AF
2.80000
1.00000
.00000
.00000
1 1
Kartesis h
.00000
.50000

.00000 .00000
1.00000 .00000
.00000 1.00000
.00000
.50000

.00000
.50000

With the MAGMOM line spe ied above, VASP should onverge to the proper groundstate. In this example, the total net magnetisation is matter of fa tly zero, but it is possible to determine the lo al magneti moments by using the RWIGS or LORBIT
tags (see se tions 6.33 6.32).
6.13

ISTART-tag

ISTART

= 0j1j2

Default:
if WAVECAR exists
else

1
0

This ag determines whether to read the le WAVECAR or not.

0 Start job: begin 'from s rat h'. Initialize the wave fun tions a ording to the ag INIWAV.

THE INCAR FILE

55

1 restart with onstant energy ut-off. Continuation job read wave fun tions from le WAVECAR (usage is restri ted
in the parallel version, see se tion 4.5).
The set of plane waves will be redened and re-padded a ording to the new ell size/shape (POSCAR) and the new
plane wave ut-off (INCAR). These values might differ from the old values, whi h are stored in the le WAVECAR. If
the le WAVECAR is missing or if le WAVECAR ontains an inappropriate number of bands and / or k-points the ag
ISTART will be set to 0 (see above). In this ase VASP starts from s rat h and initializes the wave fun tions a ording
to the ag INIWAV.
The usage of ISTART=1 is re ommended if the size/shape of the super ell (see se tion 7.6) or the ut-off energy
hanged with respe t to the last run and if one wishes to redene the set of plane waves a ording to a new setting.
ISTART=1 is the usual setting for onvergen e tests with respe t to the ut-off energy and for all jobs where the
volume/ ell-shape varies (e.g. to al ulate binding energy urves looping over a set of volumes).
Mind: main.f an be re ompiled with new settings for NGX,NGY,NGZ,NPLWV ... between different runs, the program
will orre tly repad and reorganize the 'storage layout' for the wavefun tion arrays et . In addition it is also possible to
hange the k-point mesh if the number of k-points remains onstant. This might be of importan e if a loop over a set
of k-points (band-stru ture al ulations) is performed.
2 'restart with onstant basis set': Continuation job read wave fun tions from the le WAVECAR
The set of plane waves will not be hanged even if the ut-off energy or the ell size/shape given on les INCAR and
POSCAR are different from the values stored on the le WAVECAR. If the le WAVECAR is missing or if the le
WAVECAR ontains an inappropriate number of bands and/or k-points the ag ISTART will be set to 0 (see above).
In this ase VASP starts from s rat h and initializes the wave fun tions a ording to the ag INIWAV. If the ell shape
has not hanged then ISTART=1 and ISTART=2 lead to the same result.
ISTART=2 is usually used if one wishes to restart with the same basis set used in the previous run.
Mind: Due to Pullay stresses (se tion 7.6) there is a differen e between evaluating the equilibrium volume with a
onstant basis set and a onstant energy ut-off unless absolute onvergen e with respe t to the basis set is a hieved!
If you are looking for the equilibrium volume, al ulations with a onstant energy ut-off are preferable to al ulations
with a onstant basis set, therefore always restart with ISTART=1 ex ept if you really know what you are looking for
(see se tion 7.6).
There is only one ex eption to this general rule: All volume/ ell shape relaxation algorithms implemented in VASP
work with a onstant basis set, so ontinuing su h jobs requires to set ISTART=2 to get a ' onsistent restart' with
respe t to the previous runs (see se tion 7.6)!
3 'full restart in luding wave fun tion and harge predi tion'
Same as ISTART=2 but in addition a valid le TMPCAR must exist ontaining the positions and wave fun tions at
time steps t(N-1) and t(N-2), whi h are needed for the wavefun tion and harge predi tion s heme (used for MD-runs).
ISTART=3 is generally not re ommended unless an operating system imposes serious restri tion on the CPU time
per job: If you ontinue with ISTART=1 or 2, a relatively large number of ele troni iterations might be ne essary to
onvergen e the wave fun tions in the se ond and third MD-steps. ISTART=3 therefore saves time and is important if a
MD-run is split into very small pie es (NSW<10). Nevertheless, we have found that it is safer to restart the wavefun tionpredi tion after 100 to 200 steps. If NSW>30 ISTART=1 or 2 is strongly re ommended.
Mind: If ISTART=3, a non-existing WAVECAR or TMPCAR le or any in onsisten y of input data will immediately
stop exe ution.
6.14

ICHARG-tag

ICHARG = 0j1j2

Default:
if ISTART=0
else

2
0

This ag determines how to onstru t the 'initial' harge density.

0 Cal ulate harge density from initial wave fun tions.
Mind: if ISTART is internally reset due to an invalid WAVECAR-le the parameter ICHARG will be set to ICHARG=2.

56

THE INCAR FILE

1 Read the harge density from le CHGCAR, and extrapolate from the old positions (on CHCGAR) to the new positions
using a linear ombination of atomi harge densities. In the PAW method, there is however one important point to keep
in mind. For the on-site densities (that is the densities within the PAW sphere) only l-de omposed harge densities up
to LMAXMIX are written. Upon restart the energies might therefore differ slightly from the fully onverged energies.
The dis repan ies an be large for the L(S)AD+U method. In this ase, one might need to in rease LMAXMIX to 4
(d-elements) or even 6 (f-elements) (see Se tion 6.55).
2 Take superposition of atomi harge densities
4 VASP.5.1: read potential from le POT. The lo al potential on the le POT is written by the optimized effe tive potential
methods (OEP), if the ag LVTOT=.TRUE. is supplied in the INCAR le.
+10 non-self onsistent al ulation
Adding ten to the value of ICHARG (e.g. using 11,12 or the less onvenient value 10) means that the harge density will be
kept onstant during the whole ele troni minimization.
There are several reasons why to use this ag:
 ICHARG=11: To obtain the eigenvalues (for band stru ture plots) or the DOS for a given harge density read from

CHGCAR. The self onsistent CHGCAR le must be determined beforehand doing by a fully self onsistent al ulation
with a k-point grid spanning the entire Brillouin zone.9.3.

 ICHARG=12: Non-self onsistent al ulations for a superposition of atomi harge densities. This is in the spirit of

the non-self onsistent Harris-Foulkes fun tional. The stress and the for es al ulated by VASP are orre t, and it is
absolutely possible to perform an ab-initio MD for the non-self onsistent Harris-Foulkes fun tional (see se tion 7.3).

The initial harge density is of importan e in the following ases:

 If ICHARG>10 the harge density remains onstant during the run.
 For all algorithms ex ept IALGO=5X the initial harge density is used to set up the initial Hamiltonian whi h is used

in the rst few (NELMDL) non self onsistent steps.

6.15

INIWAV-tag

INIWAV

Default :

= 0j1

This ag is only used for start jobs (ISTART=0) and has no meaning else. It spe ies how to set up the initial wave fun tions:
0 Take 'jellium wave fun tions', this means simply: ll wavefun tion arrays with plane waves of lowest kineti energy =
lowest eigenve tors for a onstant potential ('jellium')
1 Fill wavefun tion arrays with random numbers. Use whenever possible.
Mind: This is denitely the safest foolproof swit h, and unless you really know that other initialization works as well
use this swit h.
6.16

NELM,NELMIN and NELMDL-tag

NELM = integer;

Default
NELM
NELMIN
NELMDL
NELMDL

=
=
=
=

60
2
-5
-12
0

NELMIN = integer;

NELMDL = integer

if ISTART=0, INIWAV=1, and IALGO=8

if ISTART=0, INIWAV=1, and IALGO=48 (VASP.4.4)
else

NELM gives the maximum number of ele troni SC (self onsisten y) steps whi h may be performed. Normally, there is no
need to hange the default value: if the self- onsisten y loop does not onverge within 40 steps, it will probably not onverge
at all. In this ase you should re onsider the tags IALGO, LDIAG, and the mixing-parameters.

57

THE INCAR FILE

NELMIN gives the minimum number of ele troni SC steps. Generally you do not need to hange this setting. In some
ases (for instan e MD's, or ioni relaxation) you might set NELMIN to a larger value (4 to 8) (see se tions 9.9, 9.7).
NELMDL gives the number of non-self onsistent steps at the beginning; if one initializes the wave fun tions randomly
the initial wave fun tions are far from anything reasonable. The resulting harge density is also 'nonsense'. Therefore it makes
sense to keep the initial Hamiltonian, whi h orresponds to the superposition of atomi harge densities, xed during the rst
few steps.
Choosing a 'delay' for starting the harge density update be omes essential in all ases where the SC- onvergen e is
very bad (e.g. surfa es or mole ules/ lusters hains). Without setting a delay VASP will probably not onverge or at least the
onvergen e speed is slowed down.
NELMDL might be positive or negative. A positive number means that a delay is applied after ea h ioni movement
in general not a onvenient option. A negative value results in a delay only for the start- onguration.
6.17

EDIFF-tag

EDIFF

Default :

= allowed error in total energy

10

Spe ies the global break ondition for the ele troni SC-loop. The relaxation of the ele troni degrees of freedom will be
stopped if the total (free) energy hange and the band stru ture energy hange (' hange of eigenvalues') between two steps
are both smaller than EDIFF. For EDIFF=0, NELM ele troni SC-steps will always be performed.
Mind: In most ases the onvergen e speed is exponential. So if you want the total energy signi ant to 4 gures set
EDIFF to 10 4 . There is no real reason to use a mu h smaller number.
6.18

EDIFFG-tag

EDIFFG = break ondition for the ioni relaxation loop

Default :

EDIFF*10

EDIFFG denes the break ondition for the ioni relaxation loop. If the hange in the total (free) energy is smaller than
EDIFFG between two ioni steps relaxation will be stopped. If EDIFFG is negative it has a different meaning: In this ase
the relaxation will stop if all for es are smaller than j EDIFFG j. This is usually a more onvenient setting.
EDIFFG might be 0; in this ase the ioni relaxation is stopped after NSW steps. EDIFFG does not apply for MDsimulations.
6.19

NSW-tag

NSW = number of ioni steps

Default :

NSW denes the number of ioni steps.

Mind: Within ea h ioni step NELM ele troni -SC loops are performed. Exa t Hellmann-Feynman for es and stresses are

al ulated for ea h ioni step.

6.20

NBLOCK and KBLOCK-tag

NBLOCK = integer;

Default
NBLOCK
KBLOCK

=
=

KBLOCK = integer

NSW

After NBLOCK ioni steps the pair orrelation fun tion and the DOS are al ulated and the ioni onguration will be written
to the XDATCAR-le. In addition NBLOCK ontrols how often the kineti energy is s aled if SMASS=-1 (see se tion 6.29).
Mind: The CPU osts for these tasks are quite small so use NBLOCK=1.
After KBLOCK*NBLOCK main loops the averaged pair orrelation fun tion and DOS are written to the les PCDAT and
DOSCAR.

58

THE INCAR FILE

6.21

IBRION-tag, NFREE-tag

IBRION = -1 | 0 | 1 | 2 | 3 | 5 | 6 | 7 | 8

Default
for NSW=0 or NSW=1
else

1
0

IBRION determines how the ions are updated and moved. For IBRION=0, a mole ular dynami s is performed, whereas all other
algorithms are destined for relaxations into a lo al energy minimum. For dif ult relaxation problems it is re ommended to
use the onjugate gradient algorithm (IBRION=2), whi h presently possesses the most reliable ba kup routines. Damped
mole ular dynami s (IBRION=3) are often usefull, when starting from very bad initial guesses. Close to the lo al minimum
the RMM-DIIS (IBRION=1) is usually the best hoi e. IBRION=5 and IBRION=6 are using nite differen es to determine
the se ond derivatives (Hessian matrix and phonon frequen ies), whereas IBRION=7 and IBRION=8 use density fun tional
perturbation theory to al ulate the derivatives.
6.21.1

IBRION=-1

No update; ions are not moved, but NSW outer loops are performed. In ea h outer loop the ele troni degrees of freedom are
re-optimized (for NSW>0 this obviously does not make mu h sense, ex ept for test purposes). If no ioni update is required
use NSW=0 instead.
6.21.2

IBRION=0

Standard ab-initio mole ular dynami s. A Verlet algorithm (or fourth order predi tor orre tor if VASP was linked with
steppre or.o) is used to integrate Newton's equations of motion. POTIM supplies the timestep in femto se onds. The parameter
SMASS allows additional ontrol (see Se . 6.29).
Mind: At the moment only onstant volume MD's are possible.
6.21.3

IBRION=1

For IBRION=1, a quasi-Newton (variable metri ) algorithm is used to relax the ions into their instantaneous groundstate. The
for es and the stress tensor are used to determine the sear h dire tions for nding the equilibrium positions (the total energy
is not taken into a ount). This algorithm is very fast and ef ient lose to lo al minima, but fails badly if the initial positions
are a bad guess (use IBRION=2 in that ase). Sin e the algorithm builds up an approximation of the Hessian matrix it requires
very a urate for es, otherwise it will fail to onverge. An ef ient way to a hieve this is to set NELMIN to a value between
4 and 8 (for simple bulk materials 4 is usually adequate, whereas 8 might be required for omplex surfa es where the harge
density onverges very slowly). This for es a minimum of 4 to 8 ele troni steps between ea h ioni step, and guarantees that
the for es are well onverged at ea h step.
The implemented algorithm is alled RMM-DIIS[26. It impli itly al ulates an approximation of the inverse Hessian
matrix by taking into a ount information from previous iterations. On startup, the initial Hessian matrix is diagonal and
equal to POTIM. Information from old steps (whi h an lead to linear dependen ies) is automati ally removed from the
iteration history, if required. The number of ve tors kept in the iterations history (whi h orresponds to the rank of the Hessian
matrix must not ex eed the degrees of freedom. Naively the number of degrees of freedom is 3*(NIONS-1). But symmetry
arguments, or onstraints an redu e this number signi antly. There are two algorithms build in to remove information from
the iteration history. i) If NFREE is set in the INCAR le, only up to NFREE ioni steps are kept in the iteration history
(the rank of the approximate Hessian matrix is not larger than NFREE). ii) If NFREE is not spe ied, the riterion whether
information is removed from the iteration history is based on the eigenvalue spe trum of the inverse Hessian matrix: if one
eigenvalue of the inverse Hessian matrix is larger than 8, information from previous steps is dis arded. For omplex problems
NFREE an usually be set to a rather large value (i.e. 10-20), however systems of low dimensionality require a arful setting
of NFREE (or preferably an exa t ounting of the number of degrees of freedom). To in rease NFREE beyond 20 rarely
improves onvergen e. If NFREE is set to too large, the RMM-DIIS algorithm might diverge.
The hoi e of a reasonable POTIM is also important and an speed up al ulations signi antly, we re ommend to nd
an optimal POTIM using IBRION=2 or performing a few test al ulations (see below).
6.21.4

IBRION=2

A onjugate-gradient algorithm (a simple dis ussion of this algorithm an be found for instan e in [28) is used to relax
the ions into their instantaneous groundstate. In the rst step ions (and ell shape) are hanged along the dire tion of the

59

THE INCAR FILE

steepest des ent (i.e. the dire tion of the al ulated for es and stress tensor). The onjugate gradient method requires a line
minimization, whi h is performed in several steps: i) rst a trial step into the sear h dire tion (s aled gradients) is done, with
the length of the trial step ontrolled by the POTIM parameter (se tion 6.22). Then the energy and the for es are re al ulated.
ii) The approximate minimum of the total energy is al ulated form a ubi (or quadrati ) interpolation taking into a ount
the hange of the total energy and the hange of the for es (3 pie es of information), then a orre tor step to the approximate
minimum is performed. iii) After the orre tor step the for es and energy are re al ulated and it is he ked whether the for es
ontain a signi ant omponent parallel to the previous sear h dire tion. If this is the ase, the line minimization is improved
by further orre tor steps using a variant of Brent's algorithm[28.
To summarize: In the rst ioni step the for es are al ulated for the initial onguration read from POSCAR, the se ond
step is a trial (or predi tor step), the third step is a orre tor step. If the line minimization is suf iently a urate in this step,
the next trial step is performed.
NSTEP:
1

initial positions

trial step

orre tor step, i.e. positions orresponding to anti ipated minimum

trial step

orre tor step

...

IBRION=3

6.21.5

If a damping fa tor, is supplied in the INCAR le by means of the SMASS tag, a damped se ond order equation of motion is
used for the update of the ioni degrees of freedom:

~
x

a

~
F

~
x;

where SMASS supplies the damping fa tor

and POTIM ontrols

a. In fa t, a simple velo ity Verlet algorithm is used to

integrate the equation, the dis retised equation reads:

N +1=2 = ((1

~
v

=2)~
v

1=2

a

N )=(1 + =2)

~
F

N +1 = ~xN +1 +~vN +1=2

~
x

It is immediately re ognized, that

tion). Hen e,

= 2 is equivalent to a simple steepest des ent algorithm (of ourse without line optimiza-

= 2 orresponds to maximal damping, = 0 orresponds to no damping. The optimal damping fa tor depends

on the Hessian matrix (matrix of the se ond derivatives of the energy with respe t to the atomi positions). A reasonable
rst guess for

is usually 0.4. Mind that our implementation is parti ular user-friendly, sin e hanging

usually does not

require to re-adjust the time step (POTIM). To hose an optimal time step and damping fa tor, we re ommend the following
two step pro edure: First x

(for instan e to 1) and adjust POTIM. POTIM should be hosen as large as possible without

getting divergen e in the total energy. Than de rease

and keep POTIM xed. If POTIM and SMASS are hose orre tly,

the damped mole ular dynami s mode usually outperforms the onjugate gradient method by a fa tor of two.
If SMASS is not set in the INCAR le (respe tively SMASS<0), a velo ity quen h algorithm is used. In this ase ions are
updated a ording using the following algorithm: Here ~
F are the urrent for es, and
orresponds to POTIM. This equation

implies that, if the for es are antiparallel to the velo ities, the velo ities are quen hed to zero. Otherwise the velo ities are
made parallel to the present for es, and they are in reased by an amount that is proportional to the for es.
Mind:

For

IBRION=3,

a reasonable time step

must

be supplied by the POTIM parameter. Too large time steps will re-

sult in divergen e, too small ones will slow down the onvergen e. The stable time step is usually twi e the

smallest

line

minimization step in the onjugate gradient algorithm.

6.21.6

IBRION=5 and IBRION=6

IBRION=5, is only supported starting from VASP.4.5. IBRION=6, is only supported starting from VASP.5.1. Both ags allow
to determine the Hessian matrix (matrix of the se ond derivatives of the energy with respe t to the atomi positions) and the

vibrational frequen ies of a system. Only zone entered ( -point) frequen ies are al ulated automati ally and printed after

Eigenve tors and eigenvalues of the dynami al matrix

To al ulate the Hessian matrix, nite differen es are used,

i.e.

ea h ion is displa ed in the dire tion of ea h Cartesian

oordinate, and from the for es the Hessian matrix is determined. The two modes differ in the way symmetry is onsidered.
For

IBRION=5, all atoms are displa ed in all three Cartesian dire tions, resulting in a signi ant omputational effort even for

60

THE INCAR FILE

moderately sized high symmetry systems. For IBRION=6, however only symmetry inequivalent displa ements are onsidered,
and the reminder of the Hessian matrix is lled using symmetry onsiderations.
Sele tive dynami s are presently only supported for IBRION=5; in this ase, only those omponents of the Hessian matrix
are al ulated for whi h the sele tive dynami s tags are set to .TRUE. Contrary to the onventional behavior, the sele tive
dynami s tags now refer to the Cartesian omponents of the Hessian matrix. For the following POSCAR le, for instan e,
Cubi BN
3.57
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
sele tive
Dire t
0.00 0.00 0.00 F F F
0.25 0.25 0.25 T F F

atom 2 is displa ed in the x-dire tion only, and only the x omponent of the se ond atom of the Hessian matrix is al ulated.
Three parameters inuen e the determination of the Hessian matrix. The parameter NFREE determines how many dis
pla ements are used for ea h dire tion and ion, and POTIM determines the step size. The step size is defaulted to 0.015 A,
if too large values are supplied in the input le. Expertise shows that this is a very reasonable ompromise. NFREE=2 uses
entral differen e, i.e. ea h ion is displa ed in ea h dire tion by a small positive and negative displa ement

 POTIM  ,  POTIM  ,  POTIM 

x

For NFREE=4, four displa ement are used

 POTIM  and  2 POTIM 

 POTIM  and  2 POTIM 
x

...

For NFREE=1, only a single displa ement is applied (it is strongly re ommend to avoid NFREE=1).
Finally, IBRION=6 and ISIF3 allows to al ulate the elasti onstants. The elasti tensor is determined by performing
six nite distortions of the latti e and deriving the elasti onstants from the strain-stress relationship [4. The elasti tensor
is al ulated both, for rigid ions, as well, as allowing for relaxation of the ions. The elasti moduli for rigid ions are written
after the line
SYMMETRIZED ELASTIC MODULI (kBar)

The ioni ontributions are determined by inverting the ioni Hessian matrix and multiplying with the internal strain tensor [5,
and the orresponding ontributions are written after the lines:
ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)

The nal elasti moduli in luding both, the ontributions for distortions with rigid ions and the ontributions from the ioni
relaxations, are summarized at the very end.
TOTAL ELASTIC MODULI (kBar)

There are a few aveats to this approa h: most notably the plane wave utoff needs to be suf iently large to onverge the
stress tensor. This is usually only a hieved if the default utoff is in reased by roughly 30 %, but it is strongly re ommended
to in rease the utoff systemati ally (e.g. in steps of 15 %), until full onvergen e is a hieved.
Mind: In some older versions, NSW (number of ioni steps) must be set to 1 in the INCAR le, sin e NSW=0 resets the
IBRION tag to 1 regardless of the value supplied in the INCAR le.
A nal problem on erns the symmetry treatment in VASP.4.6. VASP determines the symmetry for the displa ed ongurations orre tly, but unfortunately VASP does not hange the set of k-points automati ally (often the lower symmetry of
ongurations with displa ed ions would require one to use more k points). Hen e, for a urate al ulations, the symmetry
must be swit hed off, or a k point set whi h has not been redu ed using symmetry onsiderations must be applied. VASP.5.1
hanges the k-point set on the y and the previous restri tion does not apply.

61

THE INCAR FILE

6.21.7

IBRION=7 and IBRION=8

IBRION=7 and IBRION=8 is only supported starting from VASP.5.1. It determines the Hessian matrix (matrix of se ond
derivatives) using density fun tional perturbation theory. As for IBRION=5, IBRION=7 does not apply symmetry, whereas
IBRION=8 uses symmetry to redu e the number of displa ements. The output is similar to the previous ase, although with

the ex eption of the ioni relaxation ontributions to the elasti moduli, elasti moduli are presently not determined. Born
effe tive harges and piezoele tri onstants an be al ulated by spe ifying LEPSILON=.TRUE. (see also Se . 6.64.6)
6.21.8

IBRION some general omments (ISIF, POTIM)

For IBRION=1,2 and 3, the ag ISIF (see se tion 6.23) determines whether the ions and/or the ell shape is hanged. No
update of the ell shape is supported for mole ular dynami s (IBRION=0).
Within all relaxation algorithms (IBRION=1,2 and 3) the parameter POTIM should be supplied in the INCAR le. For
IBRION>0, the for es are s aled internally before alling the minimization routine. Therefore for relaxations, POTIM has
no physi al meaning and serves only as a s aling fa tor. For many systems, the optimal POTIM is around 0.5. Be ause the
Quasi-Newton algorithm and the damped algorithms are sensitive to the hoi e of this parameter, use IBRION=2, if you are
not sure how large the optimal POTIM is.
In this ase, the OUTCAR le and stdout will ontain a line indi ating a reliable POTIM. For IBRION=2, the following
lines will be written to stdout after ea h orre tor step (usually ea h odd step):
trial: gam= .00000 g(F)=
(trialstep = .82)

.152E+01 g(S)= .000E+00 ort = .000E+00

The quantity gam is the onjugation parameter to the previous step, g(F) and g(S) are the norm of the for e respe tively
the norm of the stress tensor. The quantity ort is an indi ator whether this sear h dire tion is orthogonal to the last sear h
dire tion (for an optimal step this quantity should be mu h smaller than (g(F) + g(S)). The quantity trialstep is the size
of the urrent trialstep. This value is the average step size leading to a line minimization in the previous ioni step. An optimal
POTIM an be determined, by multiplying the urrent POTIM with the quantity trialstep.
After at the end of a trial step, the following lines are written to stdout:
trial-energy hange: -1.153185 1.order -1.133 -1.527 -.739
step: 1.7275(harm= 2.0557) dis= .12277
next Energy= -1341.57 (dE= -.142E+01)

The quantity trial-energy hange is the hange of the energy in the trial step. The rst value after 1.order is the expe ted energy hange al ulated from the for es ((F(start) + F(trial))=2 hange of positions). The se ond and third value
orresponds to F(start) hange of positions and F(trial) hange of positions. The rst value in the se ond line is the size
of the step leading to a line minimization along the urrent sear h dire tion. It is al ulated from a third order interpolation
formula using data form the start and trial step (for es and energy hange). harm is the optimal step using a se ond order (or
harmoni ) interpolation. Only information on the for es is used for the harmoni interpolation. Close to the minimum both
values should be similar. dis is the maximum distan e moved by the ions in fra tional (dire t) oordinates. next Energy
gives an indi ation how large the next energy should be (i.e. the energy at the minimum of the line minimization), dE is the
estimated energy hange.
The OUTCAR le will ontain the following lines, at the end of ea h trial step:
trial-energy hange: -1.148928 1.order -1.126 -1.518 -.735
(g-gl).g = .152E+01
g.g = .152E+01 gl.gl
= .000E+00
g(For e) = .152E+01 g(Stress)= .000E+00 ortho
= .000E+00
gamma
=
.00000
opt step = 1.72745 (harmoni = 2.05575) max dist = .12277085
next E
= -1341.577507 (d E = 1.42496)

The line trial-energy hange was already dis ussed. g(For e) orresponds to g(F), g(Stress) to g(S), ortho to ort,
gamma to gam. The values after gamma orrespond to the se ond line (step: ...) previously des ribed.
6.22

POTIM-tag

POT IM = for IBRION=0, time step in fs

For
IBRION=1,2
or
3,
POTIM
serves
as
a
Default
if IBRION=0 (MD)
no default, user must supply this value
if IBRION=1,2,3 (relaxation) 0.5

s aling

onstant

for

the

for es.

62

THE INCAR FILE

POTIM supplies the time step for an ab-initio mole ular dynami s (IBRION=0), and must be entered by the user for all MD
simulations.
In addition POTIM severs as a s aling onstant in all minimization algorithms (quasi-Newton, onjugate gradient, and
damped mole ular dynami s). Espe ially the Quasi-Newton algorithm is sensitive to the hoi e of this parameter (see se tion
IBRION 6.21).
6.23

ISIF-tag

ISIF

= 0j1j2j3j4j5j6

Default
if IBRION=0 (MD)
else

0
2

ISIF ontrols whether the stress tensor is al ulated. The al ulation of the stress tensor is relatively time- onsuming, and
therefore by default swit hed off for ab initio MD's. For es are always al ulated.
In addition ISIF determines whi h degrees of freedom (ions, ell volume, ell shape) are allowed to hange.
The following table shows the meaning of ISIF. At the moment ell hanges are only supported for relaxations and nor
fot mole ular dynami s simulations.
ISIF
0
1
2
3
4
5
6
7


al ulate
for e
yes
yes
yes
yes
yes
yes
yes
yes

al ulate
stress tensor
no
tra e only 
yes
yes
yes
yes
yes
yes

relax
ions
yes
yes
yes
yes
yes
no
no
no

hange
ell shape
no
no
no
yes
yes
yes
yes
no

hange
ell volume
no
no
no
yes
no
no
yes
yes

Tra e only means that only the total pressure, i.e. the line

external pressure =

... kB

is orre t. The individual omponents of the stress tensor are not reliable in that ase. This swit h must be used with aution.
Mind: Before you perform relaxations in whi h the volume or the ell shape is allowed to hange you must read and understand se tion 7.6. In general volume hanges should be done only with a slightly in reased energy utoff (i.e. ENCUT=1.3 *
default value, or PREC=High in VASP.4.4).
6.24

PSTRESS-tag

If the PSTRESS tag is spe ied VASP will add this stress to to stress tensor, and an energy
E = V  PSTRESS

to the energy. This allows the user to onverge to a spe ied external pressure. Before using this ag please read se tion 7.6.
6.25

IWAVPR-tag

IWAV PR = 0j1j2j3

Default
if IBRION=0 (MD)
if IBRION=1,2 (relaxation)
else (stati al ulation)

2
1
0

IWAVPR determines how wave fun tions and/or harge density are extrapolated from one ioni onguration to the next
onguration. Usually the le TMPCAR is used to store old wavefun tions, whi h are required for the predi tion. If IWAVPR
is larger than 10, the predi tion is done without an external le TMPCAR (i.e. all required arrays are stored in main memory,

THE INCAR FILE

63

this option works from version VASP.4.1). If the IWAVPR is set to 10, the reader will set it to the following default values:
if IBRION=0 (MD)
12
if IBRION=1,2 (relaxation) 11
0 no extrapolation, usually less preferable if you want to do an ab initio MD or an relaxation of the ions into the instantaneous groundstate.
1,11 Simple extrapolation of harge density using atomi harge densities is done (eq. (9.8) in thesis G. Kresse). This swit h
is onvenient for all kind of geometry optimizations (ioni relaxation and volume/ ell shape with onjugate gradient or
Quasi-Newton methods, i.e. IBRION=1,2)
2,12 A se ond order extrapolation for the wave fun tions and the harge density is done (equation 9.9 in thesis G. Kresse).
A must for ab-initio MD-runs.
3,13 In this ase a se ond order extrapolation for the wave fun tions, and a simple extrapolation of harge density using
atomi harge densities is done. This is some kind of mixture between IWAVPR=1 and 2, but it is denitely not better
than IWAVPR=2.
Mind: We don't en ourage this setting at all.
6.26

ISYM-tag and SYMPREC-tag

ISY M = 0j1j2

Default

swit h symmetry stuff ON (1 or 2) or OFF (0). For ISYM=2 a more ef ient memory onserving symmetrisation of the
harge density is used. This redu es memory requirements in parti ular for the parallel version. ISYM=2 is the default if
PAW data sets are used. ISYM=1 is the default if VASP runs with US-PP's.
The program determines automati ally the point group symmetry and the spa e group a ording to the POSCAR le and
the line MAGMOM in the INCAR le. The SYMPREC-tag (VASP.4.4.4 and newer versions only) determines how a urate the
positions in the POSCAR le must be. The default is 10 5 , whi h is usually sufently large even if the POSCAR le has
been generated with a single pre ision program. In reasing the SYMPREC tag means, that the positions in the POSCAR le
an be less a urate. During the symmetry analysis, VASP determines
 the Bravais latti e type of the super ell,
 the point group symmetry and the spa e group of the super ell with basis (stati and dynami ) - and prints the names

of the group (spa e group: only 'family'),

 the type of the generating elementary (primitive) ell if the super ell is a non-primitive ell,
 all 'trivial non-trivial' translations (= trivial translations of the generating elementary ell within the super ell)

needed for symmetrisation of the harge,

 the symmetry-irredu ible set of k-points if automati k-mesh generation was used and additionally the symmetry-

irredu ible set of tetrahedra if the tetrahedron method was hosen together with the automati k-mesh generation and
of ourse also the orresponding weights ('symmetry degenera y'),

 and tables marking and onne ting symmetry equivalent ions.

The symmetry analyses is done in four steps:

 First the point group symmetry of the latti e (as supplied by the user) is determined.
 Then tests are performed, whether the basis breaks symmetry. A ordingly these symmetry operations are removed.
 The initial velo ities are he ked for symmetry breaking.
 Finally, it is he ked wheter MAGMOM breaks the symmetry. Correspondingly the magneti symmetry group is determined

(VASP.4.4.4 and newer releases only; if you use older version please also see se tion 6.12).

The program symmetrises automati ally:

64

THE INCAR FILE





The total harge density a ording to the determined spa e group

The for es on the ions a ording to the determined spa e group.
The stress tensor a ording to the determined spa e group

Why is a symmetrisation ne essary: Within LDA the symmetry of the super ell and the harge density are always the same.

This symmetry is broken, be ause a symmetry-irredu ible set of k-points is used for the al ulation. To restore the orre t
harge density and the orre t for es it is ne essary to symmetrise these quantities.
It must be stressed that VASP does not determine the symmetry elements of the primitive ell. If the super ell has a lower
symmetry than the primitive ell only the lower symmetry of the super ell is used in the al ulation. In this ase one should
not expe t that for es that should be zero a ording to symmetry will be pre isely zero in a tual al ulations. The symmetry
of the primitive ell is in fa t broken in several pla es in VASP:

lo al potential:
In re ipro al spa e, the potential V (G) should be zero, if G is not a re ipro al latti e ve tor of the primitive ell.
For PREC=Med, this is not guaranteed due to aliasing or wrap around and the harge density (and therefore the
Hatree potential) might violate this point. But even for PREC=High, small errors are introdu ed, be ause the ex hange
orrelation potential Vx is al ulated in real spa e.
k-points:
In most ases, the automati k-point grid does not have the symmetry of the primitive ell.

6.27

LCORR-tag

LCORR = :FALSE :j:T RUE :

Default

.TRUE.

Based on the ideas of the Harris Foulkes fun tional (see se tion 7.3) it is possible to derive a orre tion to the for es for non
fully self onsistent al ulations, we all these orre tions Harris orre tions. For LCORR=.T. these orre tions are al ulated
and in luded in the stress-tensor and the for es. The ontributions are expli itly written to the le OUTCAR and help to show
how well for es and stress are onverged. For surfa es the orre tion term might be relatively large and testing has shown
that the orre ted for es onverge mu h faster to the exa t for es than un orre ted for es.
6.28

TEBEG, TEEND-tag

T EBEG = start temperature;

Default:
TEBEG
TEEND

=
=

T EEND = nal temperature

0
TEBEG

TEBEG and TEEND ontrol the temperature during an ab-initio mule ular dynami s. (see next se tion). If no initial velo ities
are supplied on the POSCAR le the velo ities are set randomly a ording to a Maxwell-Boltzmann distribution at the initial
temperature TEBEG. Velo ities are only used for mole ular dynami s (IBRION=0).
Mind that VASP denes the temperature as
1
T=
M j~v j2 :
(6.1)
3kB T Nions n n n

But, be ause the enter of mass is onserved there are only 3(Nions 1) degrees of freedom (the sum of all velo ities is zero,
if a random initialization is hosen). This means that the real simulation temperature is
T

= TEBEG

 Nions

=(

Nions

1):

(6.2)

Also the temperature written by VASP (see e.g. OUTCAR le) is in orre t and has to be orre ted a ordingly. Usually the
effe t is rather small and subtle, but one should orre t the error if very pre ise results are required. This means that a lower
teperature should be spe ied a ording to
TEBEG = Tsoll  (Nions 1)=Nions ;

in the INCAR le.

(6.3)

65

THE INCAR FILE

6.29

SMASS-tag

SMASS = 3j

2j 1j0j Nose-mass

The default has been hanged to -3 (i.e. mi ro anoni al ensemble).

SMASS ontrols the velo ities during an ab-initio mole ular dynami s.
-3 For SMASS=-3 a mi ro anoni al ensemble is simulated ( onstant energy mole ular dynami s). The al ulated
Hellmann-Feynman for es serve as an a eleration a ting onto the ions. The total free energy (i.e. free ele troni
energy + Madelung energy of ions + kineti energy of ions) is onserved.
-2 For SMASS=-2 the initial velo ities are kept onstant. This allows to al ulate the energy for a set of different linear
dependent positions (for instan e frozen phonons, se tion 9.11, dimers with varying bond-length, se tion 9.6).
Mind: if SMASS=-2 the a tual steps taken are POTIM*read velo ities. To avoid ambiguities, set POTIM to 1 (also read
se tion 5.7 for supplying initial velo ities).
-1 In this ase the velo ities are s aled ea h NBLOCK step (starting at the rst step i.e. MOD(NSTEP,NBLOCK).EQ.1)
to the temperature
T EMP = T EBEG + (T EEND

T EBEG)  NST EP=NSW

where NSTEP is the urrent step (starting from 1). This allows a ontinuous in rease or de rease of the kineti energy.
In the intermediate period a mi ro anoni al ensemble is simulated.
>=0 For SMASS>=0 a anoni al ensemble is simulated using the algorithm of Nose. The Nose mass ontrols the fre-

quen y of the temperature os illations during the simulation (see [1, 2, 3. For SMASS=0 Nose-mass orresponding to
period of 40 time steps will be hosen. The Nose-mass should be set so that the indu ed temperature u tuation show
approximately the same frequen ies as the typi al 'phonon'-frequen ies for the spe i system. For liquids something
like 'phonon'-frequen ies might be obtained from the spe trum of the velo ity auto- orrelation fun tion. If the ioni
frequen ies differ by an order of magnitude from the frequen ies of the indu ed temperature u tuations, Nose thermostat and ioni movement might de ouple leading to a non anoni al ensemble. The frequen y of the approximate
temperature u tuations indu ed by the Nose-thermostat is written to the OUTCAR le.

6.30

NPACO and APACO-tag

NPACO

APACO

Default
NPACO
APACO

=
=

number of slots for pair orrelation (PC) fun tion

maximum distan e for the evaluation of PC fun tion in A

256
16

VASP evaluates the pair- orrelation (PC) fun tion ea h NBLOCK steps and writes the PC-fun tion after
NBLOCK*KBLOCK steps to the le PCDAT.
6.31

POMASS, ZVAL

POMASS

ZVAL

Default
POMASS
ZVAL

=
=

mass ea h atomi spe ies, in a.u.

valen e for ea h atomi spe ies

values read from POTCAR These two lines determine the valen y and the atomi mass of ea h atomi
values read from POTCAR

spe ies, and should be ommited usually sin e the values are read from the POTCAR le. If in ompatibilities exist, VASP will
stop.

66

THE INCAR FILE

6.32

RWIGS

The Wigner Seitz radius is optional. It must be supplied for ea h spe ies in the POSCAR le i.e.
RWIGS = 1.0 1.5

for a system with 2 spe ies (types of atoms). If the RWIGS values is supplied, the spd- and site proje ted wave fun tion
hara ter of ea h band is evaluted, and the lo al partial DOS is al ulated (see se tions 5.16 and 5.15). For mono-atomi
system RWIGS an be dened unambiguously. The sum of the volume of the spheres around ea h atom should be the same
as the total volume of the ell (assuming that you do not have a va uum region within your ell). This is in the spirit of atomi
sphere al ulations. VASP writes a line
Volume of Typ

1:

98.5 %

to the OUTCAR le. You should use a RWIGS value whi h yields a volume of approximately 100%.
For binary system there is no unambiguous way to dene RWIGS and several hoi es are possible. In all ases, the sum
of the volume of the spheres should be lose to the total volume of the ell (i.e the sum of the values given by VASP should
be around 100%).
 One possible hoi e is to set RWIGS so that the overlap between the spheres is minimized.
 However in most ases, it is simpler to hoose the radius of ea h sphere so that they are lose to the ovalent radius

as tabulated in most periodi tables. This simple riterion an be used in most ases, and it relies at least on some
physi al intuition.

Please keep in mind that results are qualitative i.e. there is no unambiguous way to determine the lo ation of an ele tron.
With the urrent implementation, it is for instan e hardly possible to determine harge transfer. What an be derived from the
partial DOS is the typi al hara ter of a peak in a DOS. Quantitative results an be obtained only by arefull omparison with
a referen e system (e.g. bulk versus surfa e).
6.33

LORBIT

Available up from VASP version 3.2. In VASP.3.2 ORBIT an be either .TRUE. or .FALSE. In VASP.4.X LORBIT an also
take integer values:
logi al
.FALSE.
.TRUE.

integer
0
1
2
10
11
12

RWIGS line in INCAR

line required
line required
line required
not read
not read

les written
DOSCAR and PROCAR le
DOSCAR and extended PROCAR le
DOSCAR and PROOUT le
DOSCAR and PROCAR le
DOSCAR and PROCAR le with phase fa tors
not supported

VASP.4.6 behaviour:
integer
0
1
2
5
10
11
12

RWIGS line in INCAR

line required
line required
line required
line required
not read
not read
not read

les written
DOSCAR and PROCAR le
DOSCAR and lm de omposed PROCAR le
DOSCAR and lm de omposed PROCAR le + phase fa tors
PROOUT le
DOSCAR and PROCAR le
DOSCAR and lm de omposed PROCAR le
DOSCAR and lm de omposed PROCAR le + phase fa tors

The default for LORBIT is .FALSE. (respe tively 0).

This ag determines, together with an appropriate RWIGS (see se tion 6.32), whether the PROCAR or PROOUT les (see
se tion 5.21) are written. The le PROCAR ontains the spd- and site proje ted wave fun tion hara ter of ea h band. The
wave fun tion hara ter is al ulated, either by proje ting the wavefun tions onto spheri al harmoni s that are non zero
within spheres of a radius RWIGS around ea h ion (LORIT=1, 2), or using a qui k proje tion s heme relying that works only

THE INCAR FILE

67

for the PAW method (LORBIT=10,11,12, see below). If the LORBIT ag is not equal zero, the site and l-proje ted density
of states is also al ulated.
The PROOUT le (LORBIT=2) ontains the proje tion of the wavefun tions onto spheri al harmoni s entered at the
N jf i) and the orresponding augmentation part.
position of the ions (PNlmnk  hYlm
nk
This information an be used to onstru t e.g. the partial DOS proje ted onto mole ular orbitals or the so- alled oop ( rystal
overlap population fun tion). Mind, that in VASP.4.5 (and later releases), two PROOUT les are generated one for spin up
(PROOUT.1) and one for spin down (PROOUT.2). For a non spin polarised al ulation only PROOUT.1 is generated.
If the proje tor augmented wave method is used, LORBIT an also be set to 10, 11 or 12. This alternative setting sele ts a
qui k method for the determination of the spd- and site proje ted wave fun tion hara ter and does not require the spe i ation of a Wigner-Seitz radius in the INCAR le (the RWIGS line is negle ted in this ase). The method works only for PAW
POTCAR les and not for ultrasoft or norm onserving pseudopotentials.
The parallel version has some restri tions: The site proje ted DOS is not evaluated in the parallel version in the following
ases:
VASP.4.5, NPAR6=1
no site proje ted DOS
VASP.4.6, NPAR6=1, LORBIT=0-5 no site proje ted DOS
6.34

NELECT

NELECT

= number of ele trons

Usually you should not set this line the number of ele trons is determined automati ally.
If the number of ele trons is not ompatible with the number derived from the valen e and the number of atoms a
homogeneous ba kground- harge is assumed.
If the number of ions spe ied in the POSCAR le is 0 and NELECT=n, then the energy of a homogeneous LDA-ele tron
gas is al ulated.
6.35

NUPDOWN

NUPDOWN = differen e between number of ele trons in up and down spin omponent

Allows al ulations for a spe i spin multiplet, i.e. the the differen e of the number of ele trons in the up and down spin
omponent will be kept xed to the spe ied value. There is a word of aution required: If NUPDOWN is set in the INCAR le
the initial moment for the harge density should be the same. Otherwise onvergen e an slow down. When starting from
atomi harge density (ICHARG=2), VASP will try to do this automati ally by setting MAGMOM to NUPDOWN/NIONS. The user
an of ourse overwrite this default by spe ifying a different MAGMOM (whi h should still result in the orre t total moment). If
one starts from the wavefun tions, the initial moment will be always orre t, be ause VASP will push the required number
of ele trons from the down to the up omponent. If starting from a hargedensity supplied in the CHGCAR le (ICHARG=1),
the initial moment is usually in orre t!
If no value is set (or NUPDOWN=-1) a full relaxation will be performed. This is also the default.
6.36

EMIN, EMAX, NEDOS tag

EMIN = real number (minimum energy for evaluation of DOS)

EMAX = real number (maximum energy for evaluation of DOS)
NEDOS= integer
(number of grid points in DOS)

defaults: EMIN and EMAX default to sensible values given by the minium and maximum band energies. NEDOS defaults to
NEDOS= 300.
The rst two tags determine the energy-range in eV, for whi h the DOS is al ulated. VASP evaluates the DOS ea h
NBLOCK steps and writes the DOS after NBLOCK*KBLOCK steps to the le DOSCAR. If you are not sure where the
region of interest lies, set EMIN to a value larger than EMAX.
6.37

ISMEAR, SIGMA, FERWE, FERDO tag

ISMEAR = -5 | -4 | -3 | -2 | 0 | N
SIGMA = width of the smearing in eV

THE INCAR FILE

Default

ISMEAR
SIGMA

=
=

68

1
0.2

ISMEAR determines how the partial o upan ies fnk are set for ea h wavefun tion. For the nite temperature LDA SIGMA
determines the width of the smearing in eV.
ISMEAR:

1 Fermi-smearing
0 Gaussian smearing
1..N method of Methfessel-Paxton order N .
Mind: For the Methfessel-Paxton s heme the partial o upan ies an be negative.
2 partial o upan ies are read in from WAVECAR (or INCAR), and kept xed throughout run.
There should be a tag
FERWE = f1 f2 f3 ....

and for spin-polarized al ulations

FERDO = f1 f2 f3 ...

in the INCAR le supplying the partial o upan ies for all bands and k-points. The band-index runs fastest. The partial
o upan ies must be between 0 and 1 (for spin-polarized and non-spin-polarized al ulations).
Mind: Partial o upan ies are also written to the OUTCAR le, but in this ase they are multiplied by 2, i.e. they are
between 0 and 2.
3 perform a loop over smearing-parameters supplied in the INCAR le. In this ase a tag
SMEARINGS= ismear1 sigma1 ismear2 sigma2 ...

must be present in the INCAR le, supplying different smearing parameters. IBRION is set to -1 and NSW to the number
of supplied values. The rst loop is done using the tetrahedron method with Blo hl orre tions.
4 tetrahedron method without Blo hl orre tions
5 tetrahedron method with Blo hl orre tions
For the al ulation of the total energy in bulk materials we re ommend the tetrahedron method with Blo hl orre tions
(ISMEAR=-5). This method also gives a good a ount for the ele troni density of states (DOS). The only drawba k is that the
methods is not variational with respe t to the partial o upan ies. Therefore the al ulated for es and the stress tensor an be
wrong by up to 5 to 10 % for metals. For the al ulation of phonon frequen ies based on for es we re ommend the method
of Methfessel-Paxton (ISMEAR>0). For semi ondu tors and insulators the for es are orre t, be ause partial o upan ies do
not vary and are zero or one.
The method of Methfessel-Paxton (MP) also results in a very a urate des ription of the total energy, nevertheless the
width of the smearing (SIGMA) must be hosen arefully (see also 7.4). Too large smearing-parameters might result in a
wrong total energy, small smearing parameters require a large k-point mesh. SIGMA should be as large as possible keeping
the differen e between the free energy and the total energy (i.e. the term 'entropy T*S') in the OUTCAR le negligible (1
meV/atom). In most ases N = 1 and N = 2 leads to very similar results. The method of MP is also the method of hoi e for
large super ells, sin e the tetrahedron method is not appli able, if less than three k-points are used.
Mind: Avoid using ISMEAR>0 for semi ondu tors and insulators, sin e this often leads to in orre t results (The o upan ies
of some states might be larger or smaller than 1). For insulators use ISMEAR=0 or ISMEAR=-5.
The Gaussian smearing (GS) method leads in most ases also to reasonable results. Within this method it is ne essary to
extrapolate from nite SIGMA results to SIGMA=0 results. You an nd an extra line in the OUTCAR le 'energy( SIGMA
! 0)' giving the extrapolated results. Large SIGMA values lead to a similar error as the MP s heme, but in ontrast to the
MP s heme one an not determine, how large the error due to the smearing is with systemati ally redu ing SIGMA. Therefore
the method of MP is more onvenient than the GS method. In addition, in the GS method for es and the stress tensor are
onsistent with the free energy and not the energy for SIGMA ! 0. Overall the Methfessel-Paxton is easier to use for metalli
systems.
For further onsiderations on the hoi e for the smearing method see se tions 7.4,8.6. To summarize, use the following
guidelines:

69

THE INCAR FILE

 For semi ondu tors or insulators use the tetrahedron method (ISMEAR=-5), if the ell is too large (or if you use only a
single or two k-points) use ISMEAR=0 in ombination with a small SIGMA=0.05.
 For relaxations in metals always use ISMEAR=1 or ISMEAR=2 and an appropriated SIGMA value (the entropy term should
be less than 1 meV per atom). Mind: Avoid to use ISMEAR>0 for semi ondu tors and insulators, sin e it might ause

problems.
For metals a sensible value is usually SIGMA= 0.2 (whi h is the default).

 For the al ulations of the DOS and very a urate total energy al ulations (no relaxation in metals) use the tetrahedron
method (ISMEAR=-5).
6.38

LREAL-tag (and ROPT-tag)

Default for LREAL

.FALSE.
.TRUE.
On or O
Auto or A

.FALSE.

proje tion done in re ipro al spa e

proje tion done in real spa e, (old, superseded by LREAL=O)
proje tion done in real spa e,
proje tion operators are re-optimized
proje tion done in real spa e,
fully automati optimization of proje tion operators
no user interferen e required

Determines whether the proje tion operators are evaluated in real-spa e or in re ipro al spa e: The non lo al part of the
pseudopotential requires the evaluation of an expression D jb >< b jf k >. The proje ted wavefun tion hara ter is
dened as:
ij

Cink =< bi jfnk >

=
=

NFFT
r
G b jk
<

<

b jr

><

><

rjf k
n

>=

k + Gjf k
n

ij

b r f k r
G b k G CG k

NFFT r
>=

( )

( +

( )

This expression an be evaluated in re ipro al or real spa e: In re ipro al spa e (se ond line) the number of operations s ales
with the size of the basis set (i.e. number of plane-waves). In real spa e (rst line) the proje tion-operators are onned to
spheres around ea h atom. Therefore the number of operations ne essary to evaluate one C k does not in rease with the
system size (usually the number of grid points within the ut-off-sphere is between 500 and 2000). One of the major obsta les
of the method working in real spa e is that the proje tion operators must be optimized, i.e. all high frequen y omponents
must be removed from the proje tion operators. If this is not done 'aliasing' an happen (i.e. the high frequen y omponents
of the proje tion operators are aliased to low frequen y omponents and a random noise is introdu ed).
Currently VASP supports three different s hemes to remove the high frequen y omponents from the proje tors.
LREAL=.TRUE. is the simplest one. If LREAL=.TRUE. is sele ted the real spa e proje tors whi h have been generated by
the pseudopotential generation ode are used. This requires no user interferen e. For LREAL=On the real spa e proje tors are
optimized by VASP using an algorithm proposed by King-Smith et al. [47. For LREAL= Auto a new s heme [48 is used
whi h is onsiderably better (resulting in more lo alized) proje tor fun tions than the King-Smith et al. method. To ne tune
the optimization pro edure the ag ROPT an be used if LREAL=Auto or LREAL=On is used.
We re ommend to use the real-spa e proje tion s heme for systems ontaining more than 20 atoms. We also re ommend
to use only LREAL= Auto (for version VASP.4.4 and newer releases) and LREAL= On (for all other versions). Version 4.4 also
supports the old mode LREAL= O to allow al ulations that are fully ompatible to VASP.4.3 (and VASP.3.2). The best performan e is generally a hieved with LREAL = Auto, but if performan e is not that important you an also use LREAL=.TRUE.
whi h generally requires less user interferen e. You an skip the rest of the paragraph, if you use only LREAL=.TRUE..
For LREAL= O and LREAL= A the proje tion operators are optimized by VASP on the y (i.e. on startup). Several ags
inuen e the optimization
in

 ENCUT (i.e. the energy utoff), omponents beyond the energy utoff are 'removed' from the proje tion operators.
 PREC tag spe ies how pre ise the real spa e proje tors should be, and sets the variables ROPT a ordingly to the

following values:
For LREAL=On

PREC= Low
PREC= Med
PREC= High

700 points in the real spa e sphere (ROPT=0.67)

1000 points in the real spa e sphere (ROPT=1.0)
1500 points in the real spa e sphere (ROPT=1.5)

70

THE INCAR FILE

PREC= Low
PREC= Med
For LREAL=Auto
PREC= High

a ura y 10 2 (ROPT=0.01)
a ura y 2 10 3 (ROPT=0.002)
a ura y 2 10 4 (ROPT=2E-4)

These defaults an be superseded by the line

ROPT = one_number_for_ea h_spe ies

in the INCAR le. For instan e

ROPT = 0.7 1.5

will set the number of real spa e points within the utoff sphere for the rst spe ies to approximately 700, and that for
the se ond spe ies to 1500. In VASP.4.4 alternatively the pre ision of the operators an be spe ied writing i.e.
ROPT = 1E-3 1E-3

In that ase the real spa e operators will be optimized for an a ura y of approximately 1meV/atom (10 3 ). The
pre ision mode works both for LREAL=On and LREAL=Auto (but to maintain ompatibility with older VASP
version it is only sele ted if LREAL= Auto is spe ied in the INCAR le). The pre ision mode is generally swit hed
on if the value for ROPT is smaller than 0.1. The pre ision mode and the onventional mode an be intermixed, i.e.
it is possible to spe ify
ROPT = 0.7 1E-3

in that ase the number of real spa e points within the utoff sphere for the rst spe ies will be approximately 700,
whereas the real spa e proje tor fun tions for the se ond spe ies are optimized for an a ura y of approximately 1 meV.
We re ommend to use the pre ision mode with a target a ura y of around 10 3 eV/atom if your version supports
this.
If you use the mode in whi h the number of grid points in the real spa e proje tion sphere is spe ied you have to
sele t ROPT arefully, espe ially if a hard spe ies is mixed with a soft spe ies. In that ase the following lines in the
OUTCAR le must be he ked (here is the output for LREAL=On, but that one for LREAL=Auto is quite similar )
Optimization of the real spa e proje tors
maximal supplied Q-value
= 12.85
optimization between [QCUT,QGAM = [ 4.75, 9.51 = [ 6.33, 25.32 Ry
Optimized for a Real-spa e Cutoff
2.30 Angstroem
l

X(QCUT)

X( ont)

0
0
1
1
2

9.518
-2.149
8.957
1.870
3.874

9.484
-2.145
8.942
1.870
3.866

X(QGAM) max X(q) W(q)/X(q) e(spline)

-.004
.001
.003
.001
.000

18.582
3.059
9.950
1.837
4.764

.11E-03
.17E-03
.14E-03
.95E-03
.15E-03

.16E-06
.25E-06
.34E-06
.51E-06
.68E-07

The meaning of QCUT and QGAM is explained in Se . 11.5.6. The most important information is given in the olumn
W(q)/X(q) (respe tively the olumn W(low)/X(q) for LREAL=Auto). The values in these olumns must be as small as

possible. If these values are too large, in rease the ROPT tag from the default value. As a rule of thumb the maximum
allowed value in this olumn is 10 3 for PREC=Med. (For PREC=Low errors might be around 10 2 and for PREC=High
errors should be smaller than 10 4 ). If W(q)/X(q) is larger than 10 2 the errors introdu ed by the real spa e proje tions
an be substantial. In this ase ROPT must be spe ied in the INCAR le to avoid in orre t results. If the new pre ision
mode is used in VASP.4.4 (ROPT<0.1) the ode automati ally sele ts the real-spa e utoff so that the required pre ision
is rea hed.

71

THE INCAR FILE

A few omments for non-experts and experts: Real spa e optimization (LREAL=.TRUE., LREAL=On or LREAL=Auto)
always results in a small (not ne essarily negligible) error (the error is usually a onstant energy shift for ea h atom). If you
are interested in energy differen es of a few meV use only al ulations with the same setup (i.e. same ENCUT, PREC, LREAL
and ROPT setting) for all al ulations. For example, if you want to al ulate surfa e energies re al ulate the bulk groundstate
energy with exa tly the same setting you are going to use for the surfa e. Another possibility is to relax the surfa e with
real spa e proje tion, and to do one nal total energy al ulation with LREAL=.FALSE. to get exa t energies. Anyway, for
PREC=Med, the errors introdu ed by the real spa e proje tion are usually of the same order magnitude as those introdu ed
by the wrap around errors. For PREC=High errors are usually less than 1meV. PREC=Low should be used only for high speed
MD's, if omputer resour es are really a problem.
A few notes for experts: There are three parameters for the real spa e optimization (see Se . 11.5.6). First the energy- utoff
(equivalent to QCUT in Se . 11.5.6) then a value whi h spe ies from whi h energy- utoff the proje tion operator should be
zero (equivalent to QGAM in Se . 11.5.6) and the maximal radial extend of the real spa e proje tion operator (equivalent to
RMAX in Se . 11.5.6). The rst parameter QCUT is xed by the energy utoff, the se ond one is set to QGAM=2*QCUT for PREC=
Low and PREC= Med, and to QGAM=3*QCUT for PREC= High. Finally the maximal radial extend of the proje tor fun tions is
determined by ROPT (respe tively by PREC if ROPT is not spe ied in the INCAR le).
6.39

GGA-tag

Default

This tag was added to perform GGA al ulation with pseudopotentials generated with onventional LDA referen e ongurations. The tag is named GGA. Possible options are
GGA = PW jPBjLM j91jPE jRP

with the following meaning:

PB
PW
LM
91
PE
RP
6.40

Perdew -Be ke
Perdew -Wang 86
Langreth-Mehl-Hu
Perdew -Wang 91
Perdew-Burke-Ernzerhof (VASP.4.5)
revised Perdew-Burke-Ernzerhof (VASP.4.5)

VOSKOWN-tag

Default

0 Usually VASP uses the standard interpolation for the orrelation part of the ex hange orrelation fun tional.

If VOSKOWN is set to 1 the interpolation formula a ording to Vosko Wilk and Nusair[49 is used. This usually enhan es
the magneti moments and the magneti energies. Be ause the Vosko-Wilk-Nusair interpolation is the interpolation usually
applied in the ontext of gradient orre ted fun tionals, it is desirable to use this interpolation whenever the PW91 fun tional
is applied.
6.41

DIPOL-tag (VASP.3.2 only)

For VASP.4.X behavior please refer to se tion 6.56.

Default It is possible to al ulate the total dipole-moment in the ell, using the option
DIPOL = enter of ell (in dire t oordinates)

Mind: the al ulation of the dipole requires a denition of the enter of the ell, and results might differ for different positions.
You should use this option only for surfa es and isolated mole ules. In this ase use the enter of mass for the position (for
surfa e only the omponent normal to the surfa e is meaningful).
The main problem is that the denition of the dipole 'destroys' the translational symmetry, i.e. the dipole is dened as
Z

r R enter )rions+valen e rd 3 r

(6.4)

Now this makes only sense if rions+valen e drops to zero at some distan e from R enter . If this is not the ase, than the values
are extremely sensible with respe t to hanges in R enter .

72

THE INCAR FILE

6.42

ALGO-tag

ALGO = Normal | VeryFast | Fast | All | Damped

Default: ALGO = Normal

only the rst letter in the ag de ides, whi h algorithm is used.
The ALGO tag is a onvenient way to spe ify the ele troni minimisation algorithm in VASP.4.5 and later versions.
ALGO = Normal will sele t, IALGO=38 (blo ked Davidson blo k iteration s heme), whereas ALGO = Very Fast will
sele t IALGO=48 (RMM-DIIS). A faily robust mixture of both algorithm is sele ted for ALGO = Fast. In this ase IALGO=38
is used for the initial phase, and then VASP swit hes to IALGO=48. For ioni step, one IALGO=38 sweep is performed.
The all band simultaneous update of wavefun tions an be sele ted using ALGO = All (IALGO=58). A damped velo ity
fri tion algorithm is sele ted with ALGO = Damped (IALGO=53). See next se tions for details.
6.43

IALGO, and LDIAG-tag

IALGO = integer sele ting algorithm

LDIAG = .TRUE. or .FALSE. (perform sub spa e rotation)

Default
IALGO
LDIAG

=
=

8 or 38 for VASP.4.5
.TRUE.

Please mind, that the VASP.4.5 default is IALGO=38 (a Davidson blo k iteration s heme). IALGO=8 is not supported for
opyright reasons in VASP.4.5, but IALGO=38 is roughly 2 times faster for large systems than IALGO=8 and at least as stable.
You an sele t the algorithm also by setting ALGO= Normal Fast Very Fast in the INCAR le (see Se . 6.42).
IALGO sele ts the main algorithm, and LDIAG determines whether a subspa ediagonalization is performed, or not. We
strongly urge the users to set the algorithms via

ALGO.

Algorithms other than those available via

ALGO

are subje t to in-

stabilities.

Generally the rst digit of IALGO spe ies the main algorithm, the se ond digit ontrols the a tual settings within the
algorithm. For instan e 4X will always all the same routine for the ele troni minimization the se ond digit X ontrols the
details of the ele troni minimization (pre onditioning et .).
Mind: All implemented algorithms will result in the same answer, i.e. they will orre tly al ulate the KS groundstate, if
they onverge. This is guaranteed be ause all minimization routines use the same set of subroutines to al ulate the residual
( orre tion) ve tor (H eS)jfi for the urrent wavefun tions f and they are onsidered to be onverged if this orre tion
ve tor be omes smaller than some spe ied threshold. The only differen e between the algorithms is the way this orre tion
ve tor is added to the trial wavefun tion and therefore the performan e of the routines might be quite different.
The most extensive tests has been done for IALGO=38 (IALGO=8 before VASP.4.5). If random ve tors (INIWAV=1) are used
for the initialization of the wavefun tions, this algorithm always gives the orre t KS groundstate. Therefore, if you have
problems with

IALGO=48 (ALGO=Fast) swit h to IALGO=38.

List of possible settings for IALGO.

-1 Performan e test.
VASP does not perform an a tual al ulations only some important parts of the program will be exe uted and the
timing for ea h part is printed out at the end.
5-8 Conjugate gradient algorithm (se tion 7.1.5)
Optimize ea h band iteratively using a onjugate gradient algorithm. Subspa e-diagonalization before onjugate gradient algorithm. The onjugate gradient algorithm is used to optimize the eigenvalue of ea h band.
Sub-swit hes:
5 steepest des ent
6 onjugated gradient
7 pre onditioned steepest des ent
8 pre onditioned onjugated gradient
IALGO=8 is always fastest, IALGO=5-7 are only implemented for test purpose.

Please mind, that IALGO=8 is not supported by VASP.4.5, sin e M. Teter, Corning and M. Payne hold a patent on this
algorithm.

THE INCAR FILE

73

38 (ALGO=N) Kosugi algorithm (spe ial Davidson blo k iteration s heme) (see se tion 7.1.6)
This algorithm is the default in VASP.4.6 and VASP.5. It optimizes a subset of NSIM bands simultaneously (Se . 6.44).
The optimized bands are kept orthogonal to all other bands. If problems are en ountered with the algorithm, try to
de rease NSIM. Su h problems are en ountered, if linear dependen ies develop in the sear h spa e and by redu ing
NSIM the rank of the sear h spa e is de reased.
44-48 (ALGO=F) Residual minimization method dire t inversion in the iterative subspa e (RMM-DIIS see se tion 7.1.4 and
7.1.7)
The RMM-DIIS algorithm redu es the number of orthonormalization steps (o(N 3 )) onsiderably and is therefore mu h
faster than IALGO=8 and IALGO=38, at least for large systems and for workstations with a small memory band width.
For optimal performan e, we re ommend to use this swit h together with LREAL= Auto (Se tion 6.38). The algorithm
works in a blo ked mode in whi h several bands are optimized at the same time. This an improve the performan e
even further on systems with a low memory band width (see 6.44, default is presently NSIM=4).
The following sub-swit hes exist:
44 steepest des ent eigenvalue minimization
46 residuum-minimization + pre onditioning
48 pre onditioned residuum-minimization (ALGO=F)
IALGO=48 is usually most reliable (IALGO=44 and 46 are mainly for test purposes).

For IALGO=4X, a subspa e-diagonalization is performed before the residual ve tor minimization, and a Gram-S hmidt
orthogonalization is employed after the RMM-DIIS step. In the RMM-DIIS step, ea h band is optimized individually
(without the orthogonality onstraint); a maximum of NDAV iterative steps per band are performed for ea h band. The
default for NDAV is NDAV=4, and we we re ommend to leave this value un hanged.
Please mind, that the RMM-DIIS algorithm an fail in rare ases, whereas IALGO=38 did not fail for any system tested
up to date. Therefore, if you have problems with IALGO=48 try rst to swit h to IALGO=38.
However, in some ases the performan e gains due to IALGO=48 are so signi ant that IALGO=38 might not be a feasible
option. In the following we try to explain what to do if IALGO=48 does not work reliable:
In general two major problems an be en ountered when using IALGO=48. First, the optimization of uno upied bands
might fail for mole ular dynami s and relaxations. This is be ause our implementation of the RMM-DIIS algorithm
treats uno upied bands more sloppy then o upied bands (see se tion 6.46) during MD's. The problem an be solved
rather easily by spe ifying WEIMIN=0 in the INCAR le. In that ase all bands are treated a urately.
The other major problem whi h o urs also for stati al ulations is the initialization of the wavefun tions. Be ause
the RMM-DIIS algorithm tends to nd eigenve tors whi h are lose the the initial set of trial ve tors there is no
guarantee to onverge to the orre t ground state! This situation is usually very easy to re ognize; whenever one
eigenve tor is missing in the nal solution, the onvergen e be omes slow at the end (mind, that it is possible that one
state with a small fra tional o upan y above the Fermi-level is missing). If you suspe t that this is the ase swit h
to ICHARG=12 (i.e. no update of harge and Hamiltonian) and try to al ulate the wavefun tions with high a ura y
(10 6 ). If the onvergen e is fairly slow or stu ks at some pre ision, the RMM-DIIS algorithm has problems with the
initial set of wavefun tions (as a rule of thumb not more than 12 ele troni iterations should be required to determine
the wavefun tion for the default pre ision for ICHARG=12). The rst thing to do in that ase is to in rease the number
of bands (NBANDS) in the INCAR le. This is usually the simplest and most ef ient x, but it does not work in all
ases. This solution is also undesirable for MD's and long relaxations be ause it in reases the omputational demand
somewhat. A simple alternative whi h worked in all tested ases is to use IALGO=48 (Davidson) for a few non
self onsistent iterations and to swit h then to the RMM-DIIS algorithm. This setup is automati ally sele ted when
ALGO= Fast is spe ied in the INCAR le (IALGO must not spe ied in the INCAR le in this ase).
The nal option is somewhat ompli ated and requires an understanding of how the initialization algorithm of the
RMM-DIIS algorithm works: after the random initialization of the wavefun tions, the initial wavefun tions for the
RMM-DIIS algorithm are determined during a non self onsistent steepest des ent phase (the number of steepest des ent
sweeps is given by NELMDL, default is NELMDL=-12 for RMM-DIIS, se tion 6.16). During this initial phase in ea h
sweep, one steepest des ent step per wavefun tion is performed between ea h sub spa e rotation. This automati
simple steepest des ent approa h during the delay is fa ed with a rather ill- onditioned minimization problem and an
fail to produ e reasonable trial wavefun tions for the RMM-DIIS algorithm. In this ase the quantity in the olumn
rms will not de rease during the initial phase (12 steps), and you must improve the onditioning of the problem by
setting the ENINI parameter in the INCAR le. ENINI ontrols the utoff during the initial (steepest des ent) phase
for IALGO=48. Default for ENINI is ENINI=ENCUT. If onvergen e problems are observed, start with a slightly smaller

THE INCAR FILE

74

ENINI; redu e ENINI in steps of 20 %, till the norm of the residual ve tor ( olumn rms) de reases ontinuously

during the rst 12 steps.

A nal note on erns the mixing: IALGO=48 dislikes too abrupt mixing. Sin e the RMM-DIIS algorithm always stays
in the spa e spanned by the initial wavefun tions, and too strong mixing (large AMIX, small BMIX) might require to
hange the Hilbert spa e, the initial mixing must not be too strong for IALGO=48. Try to redu e AMIX and in rease BMIX
if you suspe t su h a situation. In reasing NBANDS also helps in this situation.

53-58 Treat total free energy as variational quantity and minimize the fun tional ompletely self onsistently.
This algorithm is based on an idea rst proposed in Refs. [29, 30, 31. The algorithm has been arefully optimized and
should be sele ted for Hartree-Fo k type al ulations. The present version is rather stable and robust even for metalli
systems. Important sub-swit hes:
53 damped MD with damping term automati ally determined by the given time-step (ALGO=D)
54 damped MD (velo ity quen h or qui kmin)
58 pre onditioned onjugated gradient (ALGO=A)
Furthermore LDIAG determines, whether the subspa e rotation matrix (rotation matrix in the spa e spanned by the o upied and uno upied orbitals) is optimized. The urrent default is LDIAG=.TRUE. sele ting the algorithm presented in
Ref. [32. This allows for ef ient groundstate al ulations of metals and small gap semi ondu tors. LDIAG=.FALSE.
sele ts Loewdin perturbation theory for the subspa e rotation matrix[14 whi h is mu h faster but generally signi antly less stable for metalli and small gap systems.
The pre onditioned onjugate gradient (IALGO = 58, ALGO = A) algorithm is re ommended for insulators. The best
stability is usually obtained if the number of bands equals half the number of ele trons (non spin polarized ase). In
this ase, the algorithm is fairly robust and fool proof and might even outperform the mixing algorithm.
For small gap systems and for metals, it is however usually required (metals) or desirable (semi ondu tors) to use a
larger value for NBANDS. In this ase, we re ommend to use the damped MD algorithm (IALGO = 53, ALGO = Damped)
instead of the onjugate gradient one.
The stability of the all bands simultaneously algorithms depends strongly on the setting of TIME. For the onjugate
gradient ase, TIME ontrols the step size in the trial step, whi h is required in order to perform a line minimization
of the energy along the gradient (or onjugated gradient, see se tion 6.21 for details). Too small steps make the line
minimization less a urate, whereas too large steps an ause instabilities. The step size is usually automati ally s aled
by the a tual step size minimizing the total energy along the gradient (values an range from 1.0 for insulators to 0.01
for metals with a large density of states at the Fermi-level).
For the damped MD algorithm (IALGO = 53, ALGO = Damped), a sensible TIME step is even more important. In this
ase TIME is not automati ally adjusted, and the user is entirely responsible to hose an appropriate value. Too small
time-steps slow the onvergen e signi antly, whereas too large values will always lead to divergen e. It is sensible to
optimize this value, in parti ular, if many different ongurations are onsidered for a parti ular system. It is re ommended to start with a small step size TIME, and to in rease TIME by a fa tor 1.2 until the al ulations diverge. The
largest stable step TIME should then be used for all al ulations.
The nal algorithm IALGO = 54 also uses a damped mole ular dynami s algorithm and quen hes the velo ities to zero
if they are antiparallel to the present for es (qui k-min). It is usually not as ef ient as IALGO=53, but it is also less
sensitive to the TIME parameter. (for detail please also read se tion 6.21).
Note: it is very important to set the TIME tag for these algorithms (see se tion 6.47).


ALL REMAINING ALGORITHMS ARE ONLY FOR EXPERTS AND THOSE THAT CAN NOT KEEP
THEIR FINGERS FROM GAMBLING

3 wavefun tions are kept xed, perform only re al ulation of band stru ture energy (mainly testing)
4 wavefun tions are kept xed, perform only sub spa e rotation (mainly testing)
15-18 Conjugate gradient algorithm
Subspa e-diagonalization after iterative renement of the eigenve tors using the onjugate gradient algorithm. This
swit h is for ompatibility reasons only and should not be used any longer. Generally IALGO=5-8 is preferable, but was
not implemented previous to VAMP 1.1.
Sub-swit hes as above.

75

THE INCAR FILE

28 Conjugate gradient algorithm (se tion 7.1.5)

Subspa e-diagonalization before onjugate gradient algorithm.
No expli it orthonormalization of the gradients to the trial wave fun tions is done.
This setting saves time, but does fail in most ases mainly in luded for test purpose. Try IALGO=4X instead.
6.44

NSIM - tag

If NSIM is spe ied in VASP.4.4 and newer versions, the RMM-DIIS algorithm (IALGO=48) works in a blo ked mode. In
this ase, NSIM bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-ve tor
operation for the evaluations of the non lo al proje tion operators in real spa e, and might speed up al ulations on some
ma hines. There should be no differen e in the total energy and the onvergen e behavior between NSIM=1 and NSIM>1, only
the performan e should improve.
6.45

Mixing-tags

= type of mixing
= linear mixing parameter
= minimal mixing parameter
= utoff wave ve tor for Kerker mixing s heme
= linear mixing parameter for magnetization
= utoff wave ve tor for Kerker mixing s heme for mag.
= weight fa tor for ea h step in Broyden mixing s heme
= type of initial mixing in Broyden mixing s heme
= type of pre onditioning in Broyden mixing s heme
= maximum number steps stored in Broyden mixer
Default (please rely on these defaults)
IMIX
AMIX
AMIN
BMIX
AMIX MAG
BMIX MAG
WC
INIMIX
MIXPRE
MAXMIX

IMIX
AMIX
BMIX
WC
INIMIX
MIXPRE
MAXMIX

US-PP
4
0.8
1.0
1000.
1
1
-45

=
=
=
=
=
=
=

PAW
4
0.4
1.0
1000.
1
1
-45

MAXMIX is only available in VASP.4.4 and newer versions, and it is strongly re ommended to use this option for mole ular
dynami s and relaxations.
With the default setting, a Pulay mixer[26 with an initial approximation for the harge diele tri fun tion a ording to Kerker,
Ref. [41

AMIX  min(

G2
G2 + BMIX2

AMIN)

(6.5)

is used. This is a very safe setting resulting in good onvergen e for most systems. In VASP.4.X for magneti systems, the
initial setup for the mixing parameters for the magnetization density an be supplied seperately in the INCAR le. The defaults for AMIX, BMIX, AMIX MAG and BMIX MAG are different from non magneti al ulations:

AMIX
AMIN
BMIX
AMIX MAG
BMIX MAG

=
=
=
=
=

US-PP
0.4
0.1
1.0
1.6
1.0

PAW
0.4
0.1
1.0
1.6
1.0

The above setting is equivalent to an (initial) spin enhan ement fa tor of 4, whi h is usually a reasonable approximation.
There are only a few other parameter ombinitions whi h an be tried, if onvergen e turns out to be very slow. In parti ular,

THE INCAR FILE

76

for slabs, magneti systems and insulating systems (e.g. mole ules and lusters), an initial linear mixing an result in faster
onvergen e than the Kerker model fun tion. One an therefore try to use the following setting

AMIX
BMIX
AMIX MAG
BMIX MAG

0.2

0.0001 ! almost zero, but 0 will rash some versions

0.8

0.0001 ! almost zero, but 0 will rash some versions

In VASP.4.x the eigenvalue spe trum of the harge diele tri matrix is al ulated and written to the OUTCAR le at ea h
ele troni step. This allows a rather easy optimization of the mixing parameters, if required. Sear h in the OUTCAR le for

eigenvalues of (default mixing * diele tri matrix)

The parameters for the mixing are optimal if the mean eigenvalue is 1, and if the width of the eigenvalue spe trum is minimal.

0) an optimal setting for A (AMIX) an be found easily by setting Aopt = A urrent  Gmean .
A or q0 (i.e. AMIX or BMIX) an be optimized, but we re ommend to hange only BMIX and keep
AMIX xed (you must de rease BMIX if the mean eigenvalue is larger than one, and in rease BMIX if the mean eigenvalue is

For an initial linear mixing (BMIX

For the Kerker s heme either
smaller than one).

One important option whi h might help to redu e the number of iterations for MD's and ioni relaxations is the option

MAXMIX, whi h is only available in VASP.4.4. MAXMIX spe ies the maximum number of ve tors stored in the Broyden/Pulay

mixer, in other words it orresponds to the maximal rank of the approximation of the harge diele tri fun tion build up
by the mixer.

MAXMIX

MAXMIX the mixer is reset after

MAXMIX) (this is the default and similar to the behavior of

an be either negative or positive. If a negative value is spe ied for

ea h ioni step or if the number of ele troni steps ex eeds abs(

VASP.4.3 and VASP.3.2). If

MAXMIX is positive, the harge density mixer is only reset if the storage apabilities are ex eeded.
MAXMIX is positive

The reset is done smoothly by removing the ve oldest ve tors from the iteration history. Therefore, if

the approximation for the harge diele tri fun tion whi h was obtained in previous ioni steps is reused in the urrent ioni
step, and this in turn an redu e the number of ele troni steps during relaxations and MD's. Espe ially for relaxations whi h
start from a good ioni starting guess and for systems with a strong harge sloshing behavior the speedup an be signi ant.
We found that for a 12 A long box ontaining 16 Fe atoms the number of ele troni iterations de reased from 8 to 2-3 when

MAXMIX

was set to 40. For a arbon surfa e the number of iterations de reased from 7 to 3. At the same time the energy

stability in reased signi antly. But be areful this option in reases the memory requirements for the mixer onsiderably,
and thus the option is not re ommended for systems were harge sloshing is negligible anyway (like bulk simple metals).

MAXMIX is usually around three times the number of ele troni steps required in the rst iteration. Too
MAXMIX might ause the ode to rash (be ause linear dependen ies between input ve tors might develop).

The optimal setting for

large values for

Please go to the next se tion if you are not interested in a more detailed di ussion of the ags that inuen e the mixer.

IMIX determines the type of mixing

0 no mixing ( mixed =

rout )

1 Kerker mixing, the mixed output density is given by

rmix (G) = rin (G) + AMIX

If

BMIX

is very small i.e.

G2
G2 + BMIX2

BMIX=0.0001,

(rout (G)

rin (G))

(6.6)

a simple straight mixing is obtained. Please mind, that

BMIX=0

might ause

oating point ex eptions on some platforms.

2 A variant of the popular T heby heff mixing s heme is used[27. In our implementation a se ond order equation of
motion is used, that reads:

r in (G) = 2  AMIX

G2
G2 + BMIX2

is supplied by the parameter

(rout (G)

AMIN

rin (G)) r
in (G);

in the INCAR le. A simple velo ity Verlet algorithm is used to integrate this

equation, and the dis retized equation reads (the index N now refers to the ele troni iteration,
the harge):

rN +1

~

2 = ((1

=2)~r
N

1=2 + 2

 FN )
~

=(1 +

=2)

is the for e a ting on

THE INCAR FILE

77

F (G) = AMIX

G2
G2 + BMIX2

rN +1 = ~rN +1 +~r
N +1

For BMIX

(rout (G)

rin (G))

 0, no model for the diele tri matrix is used. It is easy to see, that for = 2 a simple straight mixing

= 2, orresponds to maximal damping, and obviously = 0 implies no damping. Optimal

and AMIX an be determined by onverging rst with the Pulay mixer ( IMIX=4) to the groundstate.

is obtained. Therefore
parameters for the

Then the eigenvalues of the harge diele tri matrix as given in the OUTCAR le must be inspe ted. Sear h for the
last orruran e of

eigenvalues of (default mixing * diele tri matrix)

in the OUTCAR le. The optimal parameters are then given by:

AMIX
AMIN=

AMIX(as used in Pulay run)* smallest eigenvalue

2*SQRT(smallest eigenvalue/ largest eigenvalue)

4 Broyden's 2. method[24, 25, or Pulay's mixing method [26 (depending on the hoi e of

WC)

AMIN is usually 0.4. AMIX depends very mu h on the system, for metals this parameter usually has to
AMIX=0.02.
The parameters WC, INIMIX and MIXPRE are meaningful only for the Broyden s heme:
WC determines the weight fa tors for ea h iteration

A reasonable hoi e for

be rather small i.e.

>

0 set all weights identi al to

WC (resulting in Pulay's mixing method), up to now Pulay's s heme was always superior to

Broyden's 2nd method.

= 0 swit h to Broyden's 2nd method, i.e. set the weight for the last step equal to 1000 and all other weights equal to 0.
<

Witer

0 try some automati setting of the weights a ording to

= 0:01

 jWCj jjrout
=

rin jjpre ond

in order to set small

weights for the rst steps and in reasing weights for the last steps (not re ommended this was only implemented
during the test period).

INIMIX

determines the fun tional form of the initial mixing matrix (i.e.

G0

for the Broyden s heme). The initial mixing

matrix might inuen e the onvergen e speed for omplex situations (espe ially surfa es and magneti systems), nevertheless

INIMIX must not be hanged from the default setting: anything whi h an be done with INIMIX an also be done with AMIX
BMIX, and hanging AMIX and BMIX is denitely preferable.
Anyway, possible hoi es for INIMIX are:

and

0 linear mixing a ording to the setting of

AMIX

1 Kerker mixing a ording to the settings of

2 no mixing (equal to

AMIX and BMIX

INIMIX=2 and AMIX=1, not re ommended)

MIXPRE determines the metri for the Broyden s heme

0 no pre onditioning, metri =1
1 inverse Kerker metri with automati ally determined

BMIX (determined in su h a way that the variation of the pre-

onditioning weights overs a range of a fa tor 20)

2 inverse Kerker metri with automati ally determined

BMIX (determined in su h a way that the variation of the pre-

onditioning weights overs a range of a fa tor 200)

3 inverse Kerker metri with

P(G) = 1 +

BMIX

BMIX from INCAR, for G > 0 the weights for the metri are given by

(6.7)

G2

(implemented during test period, do not use this setting)

The pre onditioning is done

only on the total harge density (i.e. up+down omponent) and not on the magnetization harge

density (i.e. up-down omponent). Up to now we have found that introdu tion of a metri always improves the onvergen e
speed. The best hoi e is therefore

MIXPRE=1 (i.e. the default).

78

THE INCAR FILE

6.46

WEIMIN, EBREAK, DEPER -tags

These tags allow ne tuning of the iterative matrix diagonalization and should not be hanged. They are optimized for a large
variety of systems, and hanging one of the parameters usually de reases performan e or an even s rew up the iterative
matrix diagonalization totally.
WEIMIN = maximum weight for a band to be onsidered empty
EBREAK = absolute stopping riterion for optimization of eigenvalue
DEPER = relative stopping riterion for optimization of eigenvalue
Defaults
WEIMIN = 0.001
for dynami al ulation IBRION >= 0
= 0
for stati al ulation IBRION = 1
EBREAK = EDIFF/N-BANDS/4
DEPER
= 0.3
In general, these tags ontrol when the optimization of a single band is stopped within the iterative matrix diagonalization
s hemes:
Within all implemented iterative s hemes a distin tion between empty and o upied bands is made to speed up al ulations. Uno upied bands are optimized only twi e, whereas o upied bands are optimized up to four times till another
break riterion is met. Eigenvalue/eigenve tor pairs for whi h the partial o upan ies are smaller than WEIMIN are treated as
uno upied states (and are thus only optimized twi e).
EBREAK determines whether a band is fully onverged or not. Optimization of an eigenvalue/eigenve tors pair is stopped
if the hange in the eigenenergy is smaller than EBREAK.
DEPER is a relative break- riterion. The optimization of a band is stopped after the energy hange be omes smaller than
DEPER multiplied with the energy hange in the rst iterative optimization step. The maximum number of optimization steps
is always 4.
6.47

TIME-tag

TIME = trial time step for IALGO=5X

Default
TIME = 0.4

Controls the trial time step for IALGO=5X, for the initial (steepest des ent) phase of IALGO=4X.
6.48

LWAVE,LCHARG

Available up from VASP/VAMP version 2.0.

Default
LWAVE
= .TRUE.
LCHARG = .TRUE.
These tags determine whether the wavefun tions (le WAVECAR), the harge densities (le CHGCAR and CHG) are
written.
6.49

LVTOT-tag, and ore level shifts

Default
LVTOT

.FALSE.

This tag determines whether the total lo al potential (le LOCPOT) is written. Starting from version VASP 4.4.4, VASP
also al ulates the average ele trostati potential at ea h ion. This is done, by pla ing a test harge with the norm 1, at ea h
ion and al ulating
Vn =

V (r)rtest (jr

Rn j ) d 3 r

The spatial extend of the test harge is determined by ENAUG (see Se . 6.9), so that al ulations an be ompared only if
ENAUG is kept xed. The hange of the ore level shift D between to models an be al ulated by the simple formula

D = Vn1 e1Fermi

2
(Vn

e2Fermi );

THE INCAR FILE

79

where Vn1 and Vn2 are the ele trostati potentials at the ore of an ion for the rst and se ond al ulations, respe tively, and
e1Fermi and e2Fermi are the Fermi levels in these al ulations. Clearly, the ore level shift is the same for all ore ele trons in this
simple approximation. In addition, s reening effe ts are not taken into a ount.
6.50

LELF

Available up from VASP version 3.2.

Default .FALSE.
The LELF ag determines whether to reate an ELFCAR (see se tion 5.20) le or not. This le ontains the so- alled ELF
(ele tron lo alization fun tion).
For further information see e.g. Nature 371 (1994) 683-686 or the in-line do umentation of the le elf.F.
6.51

Parallelisation: NPAR swit h, and LPLANE swit h

VASP urrently offers parallelization (and data distribution) over bands and parallelization (and data distribution) over plane
wave oef ients (see also Se tion 4). To get a high ef ien y on massively parallel systems it is strongly re ommended to
use both at the same time. The only algorithm whi h works with the over band distribution is the RMM-DIIS iterative matrix
diagonalization (IALGO=48). The onjugate gradient band-by-band method (IALGO=8) is only supported for parallelization
over plane wave oef ients.
NPAR tells VASP to swit h on parallelization (and data distribution) over bands. NPAR=1 implies distribution over plane
wave oef ients only (IALGO=8 and IALGO=48 both work), All nodes will work on ea h band. We suggest to use this
default setting only when running on a small number of nodes.
In VASP.4.5, the default for NPAR is equal to the (total number of nodes). For NPAR=(total number of nodes), ea h band
will be treated by only one node. This an improve the performan e for platforms with a small ommuni ation bandwidth,
however it also in reases the memory requirements onsiderably, be ause the non lo al proje tor fun tions must be stored in
that ase on ea h node. In addition a lot of ommuni ation is required to orthogonalize the bands. If NPAR is neither 1, nor
equal to the number of nodes, the number of nodes working on one band is given by
total number nodes=NPAR:
The se ond swit h whi h inuen es the data distribution is LPLANE. If LPLANE is set to .TRUE. in the INCAR le,
the data distribution in real spa e is done plane wise. Any ombination of NPAR and LPLANE an be used. Generally,
LPLANE=.TRUE. redu es the ommuni ation band width during the FFT's, but at the same time it unfortunately worsens
the load balan ing on massively parallel ma hines. LPLANE=.TRUE. should only be used if NGZ is at least 3*(number of
nodes)/NPAR, and optimal load balan ing is a hieved if NGZ=n*NPAR, where n is an arbitrary integer. If LPLANE=.TRUE.
and if the real spa e proje tor fun tions (LREAL=.TRUE. or ON or AUTO) are used, it might be ne essary to he k the lines
following
real spa e proje tor fun tions
total allo ation :
max/ min on nodes :

The max/ min values should not differ too mu h, otherwise the load balan ing might worsen as well.
The optimum setting of NPAR and LPLANE depends very mu h on the type of ma hine you are running. Here are a few
guidelines
 SGI power hallenge:

Usually one is running on a relatively small number of nodes, so that load balan ing is no problem. Also the ommuni ation band width is reasonably good on SGI power hallenge ma hines. Best performan e is often a hived with
LPLANE = .TRUE.
NPAR = 1
NSIM = 1

In reasing NPAR usually worsens performan e. For NPAR=1 we have in fa t observed a superlinear s aling w.r.t. the
number of nodes in many ases. This is due to the fa t that the a he on the SGI power hallenge ma hines is relatively
large (4 Mbytes); if the number of nodes is in reased the real spa e proje tors (or re ipro al proje tors) an be kept in
the a he and therefore a he misses de rease signi antly if the number of nodes are in reased.

THE INCAR FILE

80

 SGI Origin: The SGI Origin behaves quite differently from the SGI Power Challenge. Mainly be ause the memory

bandwidth is a fa tor of three better than on the SGI Power Challenge. The following setting seems to be optimal when
running on 4-16 nodes:
LPLANE = .TRUE.
NPAR = 4
NSIM = 4

Contrary to the SGI Power Challenge superlinear s aling ould not be observed, obviously be ause data lo ality and
a he reusage is only of minor importan e on the Origin 2000.
 LINUX luster linked by 100 Mbit Ethernet: On a LINUX luster linked by a relatively slow network, LPLANE must

be set to .TRUE., and the NPAR ag should be equal to the number of nodes:
LPLANE
NPAR
LSCALU
NSIM

=
=
=
=

.TRUE.
number of nodes.
.FALSE.
4

Mind that you need at least a 100 Mbit full duplex network, with a fast swit h offering at least 2 Gbit swit h apa ity.
 T3D, T3E On many T3D, T3E platforms one is for ed to use a huge number of nodes. In that ase load balan ing

problems and problems with the ommuni ation bandwidth are likely to be experien ed. In addition the a he is fairly
small on T3E and T3D ma hines so that it is impossible to keep
p the real spa e proje tors in the a he with any setting.
Therefore, we re ommend to set NPAR on these ma hines to number of nodes (expli it timing an be helpful to nd
the optimum value). The use of LPLANE = .TRUE. is only re ommend if the number of nodes is signi antly smaller
than NGX, NGY and NGZ.
In summary the following setting is re ommended
LPLANE = .FALSE.
NPAR = sqrt(number of nodes)
NSIM = 1

6.52

LASYNC

If
LASYNC = .TRUE.

is set in the INCAR le, VASP will try to overlap ommuni ation with al ulations. This swit h is only supported in VASP.4.5
and newer releases, its use is however not re ommended, sin e LASYNC =.TRUE. has not been tested arefully.
Overlapping ommuni ation and al ulations, might improve performan e a little bit, but it is also possible that the
performan e drops signi antly. Please try yourself, and send a brief report to Georg.Kresseunivie.a .at.
6.53

Ls aLAPACK, Ls aLU

If this ag is set to false

LSCALAPACK = .FALSE.

s aLAPACK will not be used by VASP.4.X. This swit h is required on the T3D/T3E if VASP was ompiled with the s aLAPACK and several images are run at the same time by setting IMAGES=X in the INCAR le (see next se tion). If s aLAPACK
is not swit hed of in the nudged elasti band mode on the T3D/T3E, VASP will rash.
In some ases, the LU de omposition (timing ORTHCH) based on s aLAPACK is slower than the serial LU de omposition. Hen e it also is possible, to swit h of the parallel LU de omposition by spe ifying
LSCALU = .FALSE.

in the INCAR le (the subspa e rotation is still done with s aLAPACK in this ase).
MIND: in the Gamma point only T3D version, the parallel sub spa e diagonalisation (Ls aLAPACK= True) is performed
with a Ja obi algorithm instead of s aLAPACK. This routine was written by Ian Bush. The Ja obi routine is faster than
s aLAPACK.

THE INCAR FILE

6.54

81

Elasti band method

If the elasti band method is used on the T3D s aLAPACK has to be swit hed of (see 6.53).

VASP.4.X supports the elasti band method to al ulate energy barriers. The INCAR, KPOINTS, and POTCAR les
must be lo ated in the dire tory in whi h VASP is started. In addition, a set of subdire tories (numbered 00,01,02...) must be
reated, and ea h subdire tory must ontain one POSCAR le. The tag
IMAGES= number of images

(spe ied in the INCAR le) for es VASP to run the elasti band method. The number of nodes must be dividable by the
number of images (the NPAR swit h an still be used as des ribed above). VASP divides the nodes in groups, and ea h group
then works on one image. The rst group of nodes reads the POSCAR le from the dire tory 01, the se ond group from 02
et . In the elasti band method, the endpoints are kept xed, and the position of the end points must be supplied in the les
00/POSCAR and XX/POSCAR, where XX is
XX=number of images+1.

All output (OUTCAR, WAVECAR, CHGCAR et .) is written to the subdire tories. Sin e no nodes are exe uting for the
positions supplied in the dire tories 00 and XX, no output les will be reated in these sub dire tories. The usual stdout of
the images 02,03,...,number of images is redire ted to the les 02/stdout, 03/stdout et . (only image 01 writes to the usual
stdout). In addition to the IMAGES tag, a spring onstant an be supplied in the SPRING tag. The default is
SPRING=-5

For SPRING=0, ea h image is only allowed to move into the dire tion perpendi ular to the urrent hyper-tangent, whi h
is al ulated as the normal ve tor between two neighboring images. This algorithm keeps the distan e between the images
onstant to rst order. It is therefore possible to start with a dense image spa ing around the saddle point to obtain a ner
resolution around this point.
The nudged elasti band method[55, 56 is applied when SPRING is set to a negative value e.g.
SPRING=-5

This is also the re ommended setting. Compared to the previous ase, additional tangential springs are introdu ed to keep the
images equidistant during the relaxation (remember the onstraint is only onserved to rst order otherwise). Do not use too
large values, be ause this an slow down onvergen e. The default value usually works quite reliably.
One problem of the nudged elasti band method is that the onstraint (i.e movements only in the hyper-plane perpendi ular to the urrent tangent) is non linear. Therefore, the CG algorithm usually fails to onverge, and we re ommended to
use the RMM-DIIS algorithm (IBRION=1) or the qui k-min algorithm (IBRION=3). Additionally, the non-linear onstraint
(equidistant images) tends to be violated signi antly during the rst few steps (it is only enfor ed to rst order). If this
problem is en ountered, a very low dimensionality parameter (IBRION=1, NFREE=2) should be applied in the rst we steps,
or a steepest des ent minimization without line optimization (IBRION=3, SMASS=2). should be used, to pre- onverge the
images.
If all degrees of freedom are allowed to relax (isolated mole ules, no surfa e, et .), make sure that the sum of all positions
is the same for ea h ell. In other words,

i=1;N

~Rai

(6.8)

ions

must be equal for all images. Otherwise fake for es are introdu ed, and the images drift against ea h other (this will not
introdu e problems during the VASP al ulations, but it is awkward to visualize the nal results). Often an initial linearly
interpolated starting guess is appropriated, this an be done with a small s ript alled
interpolatePOS

found in vamp/s ripts/. The s ript also removes as an option the enter of mass motion.
Finally, we strongly re ommend to keep the number of images to an absolute minimum. The fewer images are used the
faster to onvergen e to the groundstate is. Often, it is advisable to start with a single image between the two endpoints, and
to in rease the number of images, on e this rst run has onverged.

THE INCAR FILE

6.55

82

PAW ontrol tags

In prin iple, the PAW method an be used in the same manner as the US-PP method. Only spe ial PAW POTCAR les are
required. In prin iple, also no additional user interferen e is required. However there are a few ags that ontrol the behavior
of the PAW implementation. The rst one is LMAXPAW:
LMAXPAW = l

This ag ontrols the maximum l quantum number for the evaluation of the on-site terms on the radial support grids in the
PAW method. The default for LMAXPAW is 2  lmax , where lmax is the maximum angular quantum number of the partial waves.
Useful settings for LMAXPAW are for instan e:
LMAXPAW = 0

In this ase, only spheri al terms are evaluated on the radial grid. This does not mean that a-spheri al terms are totally
negle ted, be ause the ompensation harges are always expanded up to 2  lmax on the plane wave grid.
Finally, LMAXPAW=-1 has a spe ial meaning. For LMAXPAW=-1, no on-site orre tion terms are evaluated on the radial
support grid, whi h effe tively means that the behavior of US-PP's is re overed with PAW input datasets. Usually this allows
very ef ient and fast al ulations, and this swit h might be of interest for relaxations and mole ular dynami s runs. Energies
should be evaluated with the default setting for LMAXPAW.
An additional ag ontrols up to whi h l quantum number the onsite PAW harge densities are passed through the harge
density mixer:
LMAXMIX = l

The default is LMAXMIX=2. Higher l-quantum numbers are usually not handled by the mixer, i.e. a straight mixing is applied
for them (the PAW on-site harge density for higher l quantum numbers is reset pre isely to the value orresponding to the
present wavefun tions). Usually, it is not required to in rease LMAXMIX, but the following two ases are ex eptions:
 L(S)DA+U al ulations require in many ases an in rease of LMAXMIX to 4 (or 6 for f-elements) in order to obtain fast

onvergen e to the groundstate.

 The CHGCAR le also ontains only information up to LMAXMIX for the on-site PAW o upan y matri es. When the
CHGCAR le is read and kept xed in the ourse of the al ulations (ICHARG=11), the results will be ne essarily
not identi al to a self onsistent run. The deviations an be (or a tually are) large for L(S)DA+U al ulations. For
the al ulation of band stru tures within the L(S)DA+U approa h it is stri tly required to in rease LMAXMIX to 4 (d

elements) and 6 (f elements).

The se ond swit h, that is useful in the ontext of the PAW method (and US-PP) is ADDGRID. The default for ADDGRID
is .FALSE. If
ADDGRID = .TRUE.

is written in the INCAR le, an additional (third) support grid is used for the evaluation of the augmentation harges. This
third grid ontains 8 times more points than the ne grid NGXF, NGYF, NGZF. Whenever terms involving augmentation
harges are evaluated, this third grid is used. For instan e: The augmentation harge is evaluated rst in real spa e on this ne
grid, FFT-transformed to re ipro al spa e and then added to the total harge density on the grid NGXF, NGYF, NGZF. The
additional grid helps to redu e the noise in the for es signi antly. In many ases, it even allows to perform al ulations in
whi h NGXF=NGX et . This an be a hieved by setting
ENAUG = 1 ; ADDGRID = .TRUE.

in the INCAR le. The ag an also be used for US-PPs, in parti ular, to redu e the noise in the for es.
6.56

Monopole, Dipole and Quadrupole orre tions

For harged ells or for al ulations of mole ules and surfa es with a large dipole moment, the energy onverges very slowly
with respe t to the size L of the super ell. Using methods dis ussed in Ref. [51, 52 VASP is able to orre t for the leading
errors, but one should stress, that in many details, we have taken a more general approa h than that one outlined in Ref. [51.
The following ags ontrol the behavior of VASP.

83

THE INCAR FILE

NELECT, harged systems

NELECT determines the total number of ele trons in the system (see Se . 6.34). For harged systems this value has to
be supplied by hand and a neutralizing ba kground harge is assumed by VASP. For these systems the energy onverges
very slowly with respe t to the size of the super ell. The required rst order energy orre tion is given by
e2 q2 a=L=e

where q is the net harge of the system, a the Madelung onstant of a point harge q pla ed in a homogeneous
ba kground harge q, and e the diele tri onstant of the system. For atoms or mole ules surrounded by va uum,
e takes the va uum value e = 1. In that ase VASP.4.X an orre t for the leading error if the IDIPOL tag is set (see
below).

Dipol and quadrupole orre tions

For systems with a net dipole moment the energy also onverges slowly with respe t to the size of the super ell. The
dipole orre tions (and quadrupole orre tions for harged systems) fall of like 1=L3 . Both orre tions (quadrupole
only for harged systems) will be al ulated and added to the total energy if the IDIPOL ag is set.

IDIPOL tag

If set in the INCAR le monopole/dipole and quadrupole orre tions will be al ulated. There are four possible settings
for IDIPOL
IDIPOL = 1-4

For 1 to 3, the dipole moment will be al ulated only into the dire tion of the rst, se ond or third latti e ve tor. The
orre tions for the total energy are al ulated as the energy differen e between a monopole/dipole and quadrupole
in the urrent super ell and the same dipole pla ed in a super ell with the orresponding latti e ve tor approa hing
innity. This ag should be used for slab al ulations.
For IDIPOL=4 the full dipole moment in all dire tions will be al ulated, and the orre tions to the total energy
are al ulated as the energy differen e between a monopole/dipole/quadrupole in the urrent super ell and the same
monopole/dipole/quadrupole pla ed in a va uum, use this ag for al ulations for isolated mole ules.

DIPOL tag
DIPOL = enter of ell (in dire t, fra tional oordinates)

This tag determines as in VASP.3.2 the enter of the net harge distribution. The dipol is dened as
Z

r R enter )rions+valen e rd 3 r

(6.9)

where R enter is position as dened by the DIPOL tag. If the ag is not set VASP, determines the points where the harge
density averaged over one plane drops to a minimum and dedu es the enter of the harge distribution by adding half of
the latti e ve tor perpendi ular to the plane where the harge density has a minimum (this is a rather reliable approa h
for orthorhombi ells).

LDIPOL tag

This tag swit hes on the potential orre tion mode: Due to the periodi boundary onditions not only the total energy
onverges slowly with respe t to the size of the super ell, but also the potential and the for es are wrong. This
effe t an be ounterbalan ed by setting LDIPOL=.TRUE. in the INCAR le. In that ase a linear and (in the ase of
a harged system) a quadrati ele trostati potential is added to the lo al potential orre ting the errors introdu ed by
the periodi boundary onditions. This is in the spirit of Ref. [52 (but more general and the total energy has been
orre tly implemented). The biggest advantage of this mode is that the leading errors in the for es are orre ted, and
that the workfun tion an be evaluated for asymetri slabs. The disadvantage is that the onvergen e to the ele troni
groundstate might slow down onsiderably (i.e. more ele troni iterations might be required to obtain the required
pre ision). It is re ommended to use this mode only after pre- onverging the wavefun tions without the LDIPOL ag,
and the enter of harge should be set by hand (DIPOL = enter of mass). The user must also make sure that the ell is
suf iently large to determine the dipol moment with good a ura y. If the ell is too small, it is usually very dif ult to
tell whether harge is lo ated on the left or right side of the slab, ausing very slow onvergen e (often onvergen e
improves with the size of the super ell).

THE INCAR FILE

84

For the urrent implementation, there are several restri tion; please be areful:
 Charged systems:

Quadrupole orre tions are only orre t for ubi super ells (this means that the al ulated 1=L3 orre tions are wrong
for harged super ells if the super ell is not ubi ). In addition we have found empiri ally that for harged systems
with ex ess ele trons (NELECT>NELECTneutral ) more reliable results an be obtained if the energy after orre tion of
the linear error (1=L) is plotted against 1=L3 to extrapolate results manually for L ! . This is due to the un ertainties
in extra ting the quadrupole moment of systems with ex ess ele trons.
 Potential orre tions are only possible for orthorhombi ells (at least the dire tion in whi h the potential is orre ted

must be orthogonal to the other two dire tions).

6.57

Dipole orre tions for defe ts in solids

Similar to the ase of harged atoms and mole ules in a large ubi box also harged defe ts in semi ondu tors impose the
problem of potentially slow onvergen e of the results with respe t to the super ell size due to spurious ele trostati intera tion between defe ts in neighboring super ells. Generally, the errors are less dramati than for harged atoms or mole ules
sin e the harged defe t is embedded in a diele tri medium (bulk) and all spurious intera tions between neighboring ells
are s aled down by the bulk diele tri onstant e. Hen e, the total error might remain small (order of 0.1 eV) and one has
not to worry too mu h about spurious ele trostati intera tions between neighboring ells. However, there exist three riti al
ases where one should denitely start to worry (and to apply dipole orre tions):
 semi ondu tors ontaining rstrow elements sin e they possess rather small latti e onstants and hen e the distan e

between two neighboring defe ts is smaller than in most other semi ondu tor materials (though one should note that
the smaller latti e onstant alone must not yet in rease the errors dramati ally sin e the leading s aling is 1=L, only the
ontributions s aling 1=L3 may be ome dangerous for small ells),

 semi ondu tors with a rather small diele tri onstant e, and
 high- harge states like 3+, 4+, 3- or 4- sin e the spurious intera tions s ale (approximately) proportional to the square

of the total ell harge, e.g., for a 4+ state the error is about 16 times larger than for a 1+ state!

The worst ase one an ever think of is that all three onditions mentioned above are fullled simultaneously. In this ase the
orre tions an amount to the order of several eV (instead of the otherwise typi al order of few 0.1 eV)!
In prin iple it is possible to apply the same pro edure as in the ase of harged atoms and mole ules in va uum. However,
with the urrent implementation one has to are about following things and following restri tions apply:
 Unfortunately a full orre tion is only possible for ubi ells, the only ontribution whi h an always be orre ted for

any arbitrary ell shape, is the monopole-monopole intera tion. However, for intermediate ell sizes the quadrupolemonopole intera tion is not always negligible (it an rea h the order of minus 30-40 % of the monopole-monopole
term!). Therefore, whenever possible the use of ubi ells is re ommended. Otherwise one should try to use as large
as possible ells (the dipole-dipole and monopole-quadrupole intera tions s ale like 1=L3 and therefore, for larger ells
a monopole-monopole orre tion alone be omes more and more reliable).

 The orre tions are only reasonable if the defe t-indu ed perturbation of the harge density is stri tly lo alized around

the defe t, i.e., if only the o upation of lo alized defe t states is hanged. Whenever the problem o urs that (partially)
wrong bands (e.g. delo alized ondu tion band or valen e band states instead of defe t states) are o upied the al ulated orre tions be ome meaningless (the orre tion formulas are not valid for overlapping harges)! Therefore one
should rst al ulate the differen e between the harge densities of the harged defe t ell and the ideal unperturbed
bulk ell and he k the lo alization of this differen e harge (in between the defe ts the differen e must vanish within
the numeri al error bars for the harge densities)!

 Don't forget to s ale down all results by the bulk diele tri onstant e! Yet, there is no possibility to enter any diele tri

onstant, all orre tions are al ulated and printed for e = 1. Therefore, the orre ted total energies printed after the nal
ele troni iteration are meaningless! Hen e, you should rst al ulate the energies without any orre tions and later
you have to add the orre tions by hand using the output printed in OUTCAR (you must sear h for a line DIPCOR:
dipole orre tions for dipole and following lines, there you nd the dipole moment, the quadrupole moment and the
energy orre tions). One should note that stri tly one has to take the diele tri onstant al ulated by rst-prin iples
methods. Sin e VASP does not yet allow a simple al ulation of diele tri onstants, however, you have to use the
experimental value (or values taken from other al ulations). This empirism introdu es slight un ertainties in your
energy orre tions. However, one an expe t that the un ertainty should rarely ex eed 5-10% sin e diele tri onstants

THE INCAR FILE

85

taken from experiment and those obtained from rst-prin iples al ulations usually agree very well (often within the
order of 1-3%).
 The dipole-dipole plus quadrupole-monopole orre tions printed in OUTCAR are meaningless in their original form!
We have to al ulate a orre tion for the defe t-indu ed multipoles, but sin e we have also in luded the surrounding

bulk a quadrupole moment asso iated with the orresponding harge (extending over the whole ell!) is also in luded
in the printed quadrupole moment (and in the orresponding energy orre tions). Sin e in systems with ubi symmetry
dipoles are forbidden by symmetry a dipole moment an only be defe t indu ed (and only if the ubi symmetry is
broken by atomi relaxations). In order to obtain the orre t (usually quadrupole-monopole intera tion only) energy
orre tion, one has to pro eed as follows: One has to al ulate the quadrupole moment for an ideal bulk ell (neutral!)
by setting IDIPOL=4 and DIPOL=same position as in defe t ell (sear h for the line ontaining Tr[quadrupol ... in
le OUTCAR). The orresponding quadrupole moment has to be subtra ted from the quadrupole moment printed for
the harged defe t ell. The differen e orresponds to the defe t-indu ed part of the quadrupole moment. If no dipoledipole intera tion is present you an now simply s ale down the energy printed on the line dipol+quadrupol energy
orre tion ... of le OUTCAR by the ratio defe t-indu ed quadrupole/total ell quadrupole sin e this intera tion is
proportional to the quadrupole moment. After this s aling you should end up with reasonable numbers (usually smaller
than the monopole-monopole orre tion printed on the line ontaining energy orre tion for harged system ... in
le OUTCAR). Add now the orre ted value for the quadrupole-monopole intera tion to the al ulated monopolemonopole intera tion energy (and nally s ale the sum with 1/e). The whole pro edure is even more ompli ated if a
dipole moment o urs also, sin e then only the quadrupole-monopole term has to be orre ted but the dipole-dipole
term is already orre t! But you an easily help yourself: Take simply a ell of the same dimension and al ulate a free
ion (does not matter whi h one!) of the same harge state (if this auses trouble try the opposite state, e.g. 4+ instead
of 4- but don't forget then to take the opposite sign for the printed monopole quadrupole energy sin e this energy is
proportional to the ell harge!). The al ulation will provide a quadrupole moment and a ertain quadrupole-monopole
intera tion energy. Sin e this energy is proportional to the quadrupole moment (times total ell harge) you an estimate
the proportionality onstant with whi h one has to multiply the quadrupole moment in order to obtain the orresponding
monople-quadrupole intera tion for the given ell size by dividing the energy by the quadrupole moment. Multiplying
this onstant by the quadrupole moment of the defe t ell you an now al ulate the quadrupole-monopole ontribution
alone and hen e, the dipole-dipole ontribution is then known too. The dipole-dipole ontribution will be kept and the
defe t-indu ed quadrupole-monopole ontribution has to be added to this (just multiply the proportionality onstant
with the the defe t-indu ed quadrupole moment). Then you nally end up with the orre t values for all intera tions
(whi h have to be summed again and res aled with 1/e). It's urrently a lumsy pro edure but it works satisfa torily.

 Any potential orre tion (LDIPOL=.TRUE.) is urrently impossible! Hen e you an only use LDIPOL=.FALSE.! The
reasons are: rst the downs aling with e is missing and se ond the orre tion is not al ulated from the defe t-indu ed

multipoles but from the total monopoles of the defe t ell ontaining at least a meaningless quadrupole ontribution
(one had to subtra t the quadrupole moment of the ideal ell before al ulating any orre tion potential, but this is not
yet implemented in routine dipol.F!). However, one has to expe t that the potential orre tions do not hange the results
dramati ally ... .

Besides harged defe ts there's another riti al type of defe ts whi h may ause serious trouble (and for whi h one should
also apply dipole orre tions): neutral defe ts or defe t omplexes of low symmetry. For su h defe ts a dipole moment may
o ur leading to onsiderable dipole-dipole intera tions. Though they fall off like 1=L3 they might not be negligible (even
for somewhat larger ells!) if the indu ed dipole moment is rather large. The worst ase that an happen is a defe t omplex
with two (or more) rather distant defe ts (separated by distan es of the order of nearest-neighbor bond lengths or larger) with
a strong harge transfer between the defe ts forming the omplex (e.g., one defe t might possess the harge state 2+ and
the other one the harge state 2-). This an easily happen for defe t omplexes representing a eptor-donor pairs. The most
riti al ases are again given for semi ondu tors with rather small latti e onstants, rather small diele tri onstants of for any
defe t omplex ausing strong harge transfers. Again the same restri tions and omments hold as stated above for harged
ells: you may urrently only use ubi ells, LDIPOL=.FALSE. and you have to res ale the orre tion printed in OUTCAR
by the bulk diele tri onstant e (i.e., the printed energies are again meaningless and have to be orre ted by hand). There is
only one point whi h might help: sin e in ubi ells any dipole moment an only be defe t-indu ed no additional orre tions
are ne essary (in ontrast to the monopole-quadrupole energies of harged ells). However, the other bad news is: for su h
defe t omplexes it may sometimes be hard to nd the orre t enter of mass (input DIPOL=... in INCAR!) for the defe t
indu ed harge perturbation (it's usually more easy for single point defe ts sin e usually DIPOL=position of the point defe t
is the orre t hoi e). This introdu es some un ertainties and one might try different values for DIPOL (the one giving the
minimum orre tion should be the orre t one). But also note: DIPOL is internally aligned to the position of the losest
FFT-grid point in real spa e. Hen e, the position DIPOL is only determined within distan es orresponding to the FFT-grid
spa ing ( ontrolled by NG*F). As an additional note this might also play a ertain role if for harged single point defe ts the

86

THE INCAR FILE

position of the defe t is not hosen to be (0,0,0)! In this ase DIPOL might orrespond to a position lying slightly off the
position of the defe t what may also introdu es ina ura ies in the al ulation of the ele trostati intera tions (i.e., apparent
dipole moments may o ur whi h should be zero if the orre t position DIPOL would have been hosen). In this ase you
should whenever possible try to adjust your FFT-grid in su h a way that the position of the defe t mat hes exa tly some
FFT-grid point in real spa e or otherwise never use any other (point) defe t position than (0,0,0) ... .
A nal note has to be made: besides the ele trostati intera tions there exist also spurious elasti intera tions between
neighboring ells whi h (a ording to a simple elasti dipole latti e model) should s ale like 1=L3 (leading order). Therefore, the orre ted values may still show a ertain variation with respe t to the super ell size. One an he k the relaxation
energies (elasti energies) separately by al ulating (and orre ting) also unrelaxed ells (defe t plus remaining atoms in their
ideal bulk positions). If the k-point sampling is suf ient to obtain well- onverged results (with respe t to the BZ-integration)
one might even try to extrapolate the elasti intera tion energies empiri ally by plotting the relaxation energies versus 1=L3
(hopefully a linear fun tion if not try to plot it against 1=L5 and look whether it mat hes a linear fun tion) and taking the
value for 1=L ! 0 (i.e. the axis offset). However, usually the remaining errors due to spurious elasti intera tions an be
expe ted to be small (rarely larger than about 0.1 eV) and the extrapolation towards L ! may also be rather unreliable if
the results are not perfe tly onverged with respe t to the k-point sampling (though one should note that this may then hold
for the ele trostati orre tions too!).
6.58

Band de omposed hargedensity (parameters)

VASP.4.4 an al ulate the partial (band de omposed) harge density a ording to parameters spe ied in the le INCAR.
Mind that the partial harge density an be al ulated only if a pre onverged WAVECAR le exists, VASP enters the
evaluation routine very qui kly and stops immediately after evaluating the partial harge density. This implementation was
hosen to allow a fast (almost intera tive) re al ulation of the harge density for parti ular bands and kpoints.
The following parameters ontrol the behavior of VASP.
 LPARD: Evaluate partial (band and/or k-point) de omposed harge density. We want to stress again, that the wavefun tions read from WAVECAR must be onverged in a separate prior run. If only LPARD is set (and none of the tags

dis ussed below), the total harge density is evaluated from the wavefun tions and written to CHGCAR.

 There are several ways how to spe ify for whi h bands the harge density is evaluated: In general the input lines with
IBAND, EINT and NBMOD ontrol this respe t of the routine:
 IBAND: Cal ulate the partial harge density for all bands spe ied in the array IBAND. If IBAND is spe ied in the
INCAR le and NBMOD is not given, NBMOD is set automati ally to the size of the array. If IBAND is for instan e

IBAND= 20 21 22 23

the harge density will be al ulated for bands 20 to 23.

 EINT: Spe ies the energy range of the bands that are used for the evaluation of the partial harge density. Two real
values should be given, if only one value is spe ied, the se ond one is set to e f . If EINT is given and NBMOD is not
spe ied, NBMOD is set automati ally to -2.
 NBMOD: This integer variable an take the following values
> 0 Number of values in the array IBAND. If IBAND is spe ied, NBMOD is set automati ally to the orre t value (in that
ase NBMOD should not be set manually in the INCAR le)

0
-1
-2
-3

Take all bands to al ulate the harge density, even uno upied bands are taken into a ount.
Cal ulate the total harge density as usual. This is the default value if nothing else is given.
Cal ulate the partial harge density for ele trons with there eigenvalues in the range spe ied by EINT.
The same as before, but the energy range is given vs. the Fermi energy.

 KPUSE: KPUSE spe ies whi h k-points are used in the evaluation of the partial dos. KPUSE is an array of integer values.

KPUSE= 1 2 3 4

means that the harge density is evaluated and summed for the rst four k-points. Be areful: VASP hanges the kpoint
weights if KPUSE is spe ied.

87

THE INCAR FILE

LSEPB: Spe ies whether the harge density is al ulated for every band separately and written to a le PARCHG.nb.?
(TRUE) or whether harge density is merged for all sele ted bands and write to the le PARCHG.ALLB.? or PARCHG.
Default is FALSE.

LSEPK: Spe ies whether the harge density of every k-point is write to the les PARCHG.?.nk (TRUE) or whether it

6.59

is merged (FALSE) to a single le. If the merged le is written, then the weight of ea h k-point is determined from the
KPOINTS le, otherwise the kpoints weights of one are hosen.
Berry phase al ulations

Evaluation of the usual Berry phase expression for the ele troni polarization of an insulating groundstate system [57, as
modied for the appli ation of USPP's and PAW datasets [58, was implemented in the VASP ode by Martijn Marsman.
We would greatly appre iate, if you would in lude a statement, a knowledging Martijn Marsman, in any publi ation based
on this part of VASP.
6.59.1 LBERRY, IGPAR, NPPSTR, DIPOL tags
Setting LBERRY= .TRUE. in the INCAR le swit hes on the evaluation of the usual Berry phase expression for the ele troni
polarization of an insulating groundstate system, as modied for the appli ation of USPP's and PAW datasets (see Refs. [57,
[58 and [59). In addition, the following keywords must be spe ied in order to generate the mesh of k-points:

IGPAR = 1|2|3

NPPSTR = number of points on the strings in the IGPAR dire tion

This tag spe ies the so alled parallel or Gk dire tion in the integration over the re ipro al spa e unit ell.
This tag spe ies the number of k-points on the strings k

= k? + j Gk

NPPSTR (with j = 0; ::; NPPSTR 1).

DIPOL = enter of ell (fra tional oordinates)

This tag spe ies the origin with respe t to whi h the ioni ontribution to the dipole moment in the ell is al ulated.
When omparing hanges in this ontribution due to the displa ement of an ion, this enter should be hosen in su h
a way that the ions in the distorted and the undistorted stru ture remain on the same side of DIPOL (in terms of a
minimum image onvention).

6.59.2 An example: The uorine displa ement dipole (Born effe tive harge) in NaF
First we determine the ele troni polarization of the undistorted NaF (whi h, sin e it is ubi , should be zero).
Cal ulation 1
We begin by al ulating the self- onsistent Kohn-Sham potential of the undistorted stru ture, using a symmetry redu ed
(444) Monkhorst-Pa k sampling of the Brillouin zone.
KPOINTS le:
4x4x4
0
Monkhorst
4 4 4
0 0 0

POSCAR le:
NaF
4.5102
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Dire t
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000

88

THE INCAR FILE

Cal ulation 2
To al ulate the ele troni ontribution to the polarization, along the G1 , add the following lines to the INCAR le:
LBERRY = .TRUE.
IGPAR = 2
NPPSTR = 6
DIPOL = 0.25 0.25 0.25

Setting LBERRY=.TRUE. automati ally sets ICHARG=11, sin e we mean to use the harge density obtained in Cal ulation
1. The reason for this is that the number of k-points, used to evaluate the Berry phase expression an be quite large, large
enough for it to be omputationally advantageous to use the harge density obatined with the smaller grid used in the previous
al ulation.
The OUTCAR will now ontain something similar to the following lines (grep on < R >):
Expe tation value term: <R>ev
<R>x = (
-0.00001,
0.00000 )
<R>y = (
0.00000,
0.00000 )
<R>z = (
0.00001,
0.00000 )
Berry-Phase term: <R>bp
<R> = (
0.00000,
0.00000,
0.00000 ) ele trons Angst
ioni term: <R>ion
<R> = (
20.29590,
20.29590,
20.29590 ) ele trons Angst

Cal ulations 3 and 4

The pro edure mentioned under Cal ulation 2 now has to be repeated with IGPAR=2 and IGPAR=3 (again using the harge
density obtained from Cal ulation 1), to obtain the ontributions of the ele troni polarization along G2 and G3 , respe tively.
Cal ulations 58
To al ulate the hange in theele troni polarization of NaF due to the displa ement of the uorine sublatti e, one should
repeat Cal ulations 14, using the following POSCAR le:
NaF
4.5102
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Dire t
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5100000000000000 0.5100000000000000 0.4900000000000000

The output of the Berry phase al ulation using IGPAR=1 should now be something like this:
Expe tation value term: <R>ev
<R>x = (
0.00000,
0.00000 )
<R>y = (
0.00000,
0.00000 )
<R>z = (
0.00116,
0.00000 )
Berry-Phase term: <R>bp
<R> = (
0.00000,
0.17982,
0.17982 ) ele trons Angst
ioni term: <R>ion
<R> = (
20.29590,
20.29590,
19.98019 ) ele trons Angst

And nally olle ting the results

The hange in the ele troni ontribution to the polarization due to the F-sublatti e displa ement should be al ulated as
follows:
 Take the average of the < R >ev terms obtained in Cal ulations 24. Lets all this < R >ev;undist

 Add the < R >bp terms obtained in Cal ulations 24. Lets all this < R >bp;undist
 The ele troni polarization of the undistorted stru ture is then given by:

< R >el undist =< R >ev undist + < R >bp undist

;

89

THE INCAR FILE

Repeat the above three steps for the results obtained using the distorted stru ture (Cal ulations 68), to evaluate
R >ev dist , < R >bp dist , and < R >el dist
;

<

The hange in the ele troni ontribution to the polarization due to the F-sublatti e displa ement, D < R >el , is then
simply found as < R >el dist < R >el undist
;

To al ulate the total hange in polarization, D < R >, one should take a ount of the ioni ontribution to this hange.
This an be simply al ulated from the < R >ion as written in for instan e Cal ulations 2 and 6. D < R > is then given by
Considering we moved the F-sublatti e by
D < R >ion +D < R >el . In this example we nd D < R >= 0:04393 ele trons/A.
this al ulation yields a Born effe tive harge for uorine in NaF of Z  = 0:9740.
0.045102 A,
N.B.(I) One should take are of the fa t that the al ulated Berry phase term, < R >bp along G , is in prin iple obtained
modulo a ertain period, determined by the latti e ve tor R for whi h R
G = 2p, the spin multipli ity of the wave fun tions,
the volume of the unit ell, the number of k-point in the perpendi ular grid, and some aspe ts of the symmetry of the system.
More information on this parti ular aspe t of the Berry phase al ulations an be found in Refs. [57, and [59.
N.B.(II) In ase of spinpolarized al ulations (ISPIN=2) the Berry phase of the wavefun tions is evaluated separately for ea h
spin dire tion. This means a grep on < R > will yield two sets of < R >ev and < R >bp terms, whi h have to added to
oneanother to obtain the total ele troni polarization of the system.
i

6.60

Non- ollinear al ulations and spin orbit oupling

Spinors were in luded by Georg Kresse in the VASP ode. The ode required for the treatment of non- ollinear magneti
stru tures was written by David Hobbs, and spin-orbit oupling was implemented by Olivier Leba q and Georg Kresse.
Spinors are only supported by VASP.4.5.
6.60.1

LNONCOLLINEAR tag

Supported only by VASP.4.5 and on. THIS FEATURE IS IN LATE BETA STAGE (BUGS ARE POSSIBLE).
Setting LNONCOLLINEAR= .TRUE. in the INCAR le allows to perform fully non- ollinear magneti stru ture al ulations. VASP is apable of reading WAVECAR and CHGCAR les from previous non-magneti or ollinear al ulations, it is
however not possible to rotate the magneti eld lo ally on sele ted atoms.
Hen e, in pra ti e, we re ommend to perform non ollinear al ulations in two steps:




First, al ulate the non magneti groundstate and generate a WAVECAR and CHGCAR le.
Se ond, read the WAVECAR and CHGCAR le, and supply initial magneti moments by means of the MAGMOM tag
( ompare Se . 6.12). For a non ollinear setup, three values must be supplied for ea h ion in the MAGMOM line. The three
entries orrespond to the initial lo al magneti moment for ea h ion in x, y and z dire tion respe tively. The line
MAGMOM = 1 0 0

0 1 0

initialises the magneti moment on the rst atom in the x-dire tion, and on the se ond atom in the y dire tion. Mind,
that the MAGMOM line supplies initial magneti moments only if ICHARG is set to 2, or if the CHGCAR le ontains
only harge but no magnetisation density.
6.60.2

LSORBIT tag

Supported only by VASP.4.5 and on. THIS FEATURE IS IN LATE BETA STAGE (BUGS ARE POSSIBLE).
LSORBIT = .TRUE. swit hes on spin-orbit oupling and automati ally sets LNONCOLLINEAR= .TRUE.. This option works
only for PAW potentials and is not supported by ultrasoft pseudopotentials. If spin-orbit oupling is not in luded, the energy
does not depend on the dire tion of the magneti moment, i.e. rotating all magneti moments by the same angle results in
prin iple exa tly in the same energy. Hen e there is no need to dene the spin quantization axis, as long as spin-orbit oupling
is not in luded. Spin-orbit oupling however ouples the spin to the rystal stru ture. Spin orbit oupling is swit hed on by
sele ting
LSORBIT = .TRUE.
SAXIS = s_x s_y s_z (quantisation axis for spin)

90

THE INCAR FILE

where the default for SAXIS=(0+; 0; 1) (the notation 0+ implies an innitesimal small positive number in x dire tion). All
magneti moments are now given with respe t to the axis (sx ; sy ; sz ), where we have adopted the onvention that all magneti
moments and spinor-like quantities written or read by VASP are given with respe t to this axis. This in ludes the MAGMOM
line in the INCAR le, the total and lo al magnetizations in the OUTCAR and PROCAR le, the spinor-like orbitals in
the WAVECAR le, and the magnetization density in the CHGCAR le. With respe t to the artesian latti e ve tors the
omponents of the magnetization are (internally) given by
mx

my

mz

axis
os(b) os(a)maxis
sin(a)maxis
+ sin(b)  os(a)mz
x
y

axis
os(b) sin(a)mx + os(a)maxis
+ sin(b) sin(a)mz
y
axis
sin(b)maxis
+ os(b)mz
x

Where maxis is the externally visible magneti moment. Here, a is the angle between the SAXIS ve tor (sx ; sy ; sz ) and the
artesian ve tor x, and b is the angle between the ve tor SAXIS and the artesian ve tor z:

atan

atan

sy
sx

js2x + s2y j
sz

The inverse transformation is given by

axis

os(b) os(a)mx + os(b) sin(a)my + sin(b)mz

sin(a)mx + os(a)my

sin(b) os(a)mx + sin(b) sin(a)my + os(b)mz

mx

axis

my

axis

mz

It is easy to see that for the default (sx ; sy ; sz ) = (0+; 0; 1), both angles are zero, i.e. b = 0 and a = 0. In this ase, the internal
representation is simply equivalent to the external representation:
axis

mx

mx

my

my

mz

mz

axis
axis

The se ond important ase, is maxis

= 0 and maxis
= 0. In this ase
x
y

q
q

mx

axis
sin(b)  os(a)maxis
= mz sx =
z

my

axis
sin(b) sin(a)maxis
= mz sy =
z

mz

axis
os(b)maxis
= mz sz =
z

2
2
s2
x + sy + sz

2
2
s2
x + sy + s z

2
2
s2
x + sy + sz

(6.10)
(6.11)
(6.12)

Hen e now the magneti moment is parallel to the ve tor SAXIS. Thus there are two ways to rotate the spins in an arbitrary
dire tion, either by hanging the initial magneti moments MAGMOM or by hanging SAXIS.
To initialise al ulations with the magneti moment parallel to a hosen ve tor (x; y; z), it is therefore possible to either
spe ify (assuming a single atom in the ell)
MAGMOM = x y z
SAXIS = 0 0 1

! lo al magneti moment in x,y,z

! quantisation axis parallel to z

or
MAGMOM = 0 0 total_magneti _moment ! lo al magneti moment parallel to SAXIS
SAXIS = x y z ! quantisation axis parallel to ve tor (x,y,z)

Both setups should in prin iple yield exa tly the same energy, but for implementation reasons the se ond method is usually
more pre ise. The se ond method also allows to read a preexisting WAVECAR le (from a ollinear or non ollinear run),
and to ontinue the al ulation with a different spin orientation. When a non ollinear WAVECAR le is read, the spin is
assumed to be parallel to SAXIS (hen e VASP will initially report a magneti moment in the z-dire tion only).
The re ommended pro edure for the al ulation of magneti anisotropies is therefore:

Start with a ollinear al ulation and al ulate a WAVECAR and CHGCAR le.

91

THE INCAR FILE

 Add the tags

LSORBIT = .TRUE.
ICHARG = 11
! non self onsistent run, read CHGCAR
SAXIS = x y z ! dire tion of the magneti field
NBANDS = 2 * number of bands of ollinear run

VASP reads in the WAVECAR and CHGCAR les, aligns the spin quantization axis parallel to SAXIS, whi h implies
that the magneti eld is now parallel to SAXIS, and performs a non self onsistent al ulation. By omparing the energies for different orientations the magneti anisotropy an be determined. Please mind, that a ompletely self onsistent
al ulation (ICHARG= 1) is in prin iple also possible with VASP, but this would allow the the spinor wavefun tions
to rotate from their initial orientation parallel to SAXIS until the orre t groundstate is obtained, i.e. until the magneti
moment is parallel to the easy axis. In pra ti e this rotation will be slow, however, sin e reorientation of the spin gains
little energy. Therefore if the onvergen e riterion is not too tight, sensible results might be obtained even for fully
self onsistent al ulations (in the few ases we have tried this worked beautifully).
 Be very arefull with symmetry. We re ommend to swit h off symmetry (ISYM=0) altogether, when spin orbit oupling

is sele ted. Often the k-point set hanges from one to the other spin orientation, worsening the transferability of the
results (also the WAVECAR le an not be reread properly if the number of k-points hanges). Additionally VASP.4.6
(and all older versions) had a bug in the symmetrisation of magneti elds (xed only VASP.4.6.23).

 Generally be extremely arefull, when using spin orbit oupling: energy differen es are tiny, k-point onvergen e is

tedious and slow, and the omputer time you require might be innite. Additionally, this feature although long
implemented in VASP is still in a late beta stage, as you might dedu e from the frequent updates. No promise, that
your results will be usefull!!! Here a small summary from the README le:

20.11.2003: The present GGA routine breaks the symmetry slightly for non orthorhombi ells. A spheri al utoff

is now imposed on the gradients and all intermediate results in re ipro al spa e. This hanges the GGA results
slightly (usually by 0.1 meV per atom), but is important for magneti anisotropies.
05.12.2003: ontinue... Now VASP.4.6 defaults to the old behavior GGA COMPAT = .TRUE., the new behavior an
be obtained by setting GGA COMPAT = .FALSE. in the INCAR le. VASP.5.0 defaults to GGA COMPAT = .FALSE..
12.08.2003: MAJOR BUG FIX in symmetry.F and paw.F: for non ollinear al ulations the symmetry routines
did not work properly
 If you have read the previous lines, you will realize that it is re ommended to set GGA COMPAT = .FALSE. for non

ollinear al ulations in VASP.4.6, sin e this improves the numeri al pre ission of GGA al ulations.

6.61

Constraining the dire tion of magneti moments

Supported only by VASP.4.6 and on. THIS FEATURE IS IN LATE BETA STAGE (BUGS ARE POSSIBLE).
VASP offers the possibility to add a penalty ontribution to the total energy expression (and onsequently a penalty
fun tional the Hamiltonian) whi h drives the lo al moment (integral of the magnetization in a site entered sphere) into a
dire tion spe ied by the user. This feature is ontrolled using the following tags:
 I CONSTRAINED M = 1

Swit h on onstraints on magneti moments

Where r is a (real) number whi h spe ies the weight with whi h the penalty terms enter into the total
energy expression and the Hamiltonian

 LAMBDA = r

The desired dire tion(s) of the integrated lo al moment(s) with respe t to artesian oordinates (3 oordinates must be spe ied for ea h ion). The norm of this ve tor is meaningless sin e it will normalized by
VASP anyway. Setting M CONSTR = 0 0 0 for an ion is equivalent to imposing no onstraints.

 M CONSTR = a b ...

In addition one must set the RWIGS-tag to spe ify the radius of integration around the atomi sites whi h determines the lo al
moments.
When one uses the onstrained moment approa h, additional information pertaining to the effe t of the onstraints is
written into the OSZICAR le.

92

THE INCAR FILE

E_p
ion
1
2
DAV:

= 0.27445E-02 lambda = 0.100E+02

MW_int
M_int
0.001 0.012 1.577
0.001 0.017 2.708
0.001 1.081 1.096 -0.001 1.858 1.873
18
-0.896435394829E+01
0.97129E-02 -0.11105E-02

68

0.101E+00

0.802E-01

E p is the ontribution to the total energy arising from the penalty fun tional. Under M int VASP lists the integrated magneti
moment at ea h atomi site. The olumn labeled MW int shows the result of the integration of magnetization density whi h

has been smoothed towards the boundary of the sphere. It is a tually this integrated moment whi h enters in the penalty terms
(the smoothing makes the pro edure more stable). One should look at the latter numbers to he k whether enough of the
magnetization denstity around ea h atomi site is ontained within the integration sphere and in rease RWIGS a ordingly.
What exa tly onstitutes enough in this ontext is hard to say. It is best to set RWIGS in su h a manner that the integration
spheres do not overlap and are otherwise as large as possible.
At the end of the run the OSZICAR le ontains some extra information:
DAV: 35
-0.905322335169E+01
0.58398E-04 -0.60872E-04
60
1 F= -.90532234E+01 E0= -.90355617E+01 d E =-.529849E-01 mag=

0.734E-02
-0.0005

2.1161

5.1088

E_p = 0.35424E-02 lambda = 0.100E+02

ion
lambda*MW_perp
1 0.12293E-03 0.13309E+00 0.00000E+00
2 0.11962E-03 -0.94102E-01 0.94102E-01

Under lambda*MW perp the onstraining magneti eld at ea h atomi site is listed. It shows whi h magneti eld is added
to the LSDA Hamiltonian to stabilize the magneti onguration.
As is probably lear from the above, applying onstraints by means of a penalty fun tional ontributes to the total energy.
This ontribution, however, de reases with in reasing LAMBA and an in prin iple be made vanishingly small. In reasing
LAMBDA stepwise, from one run to another (slowly so the solution remains stable) one thus approa hes the LSDA total energy
for a given magneti onguration ( ompare the lines below with the pre eeding output from the OSZICAR; the effe t of
in reasing LAMBDA from 10 to 50).
E_p = 0.22591E-03 lambda = 0.500E+02
ion
MW_int
M_int
1 0.000 0.002 1.545
0.001 -0.005 2.654
2 0.000 1.086 1.087
0.001 1.871 1.862
DAV: 33
-0.907152551238E+01
0.48186E-04 -0.33125E-04
60
1 F= -.90715255E+01 E0= -.90541505E+01 d E =-.521251E-01 mag=
6.62

0.163E-01
0.0042

2.0902

5.0659

On site Coulomb intera tion: L(S)DA+U

Supported only by VASP.4.6 and on. THIS FEATURE IS IN LATE BETA STAGE (BUGS ARE POSSIBLE).
The L(S)DA often fails to des ribe systems with lo alized (strongly orrelated) d and f ele trons (this manifests itself
primarily in the form of unrealisti one-ele tron energies). In some ases this an be remedied by introdu ing a strong intraatomi intera tion in a (s reened) Hartree-Fo k like manner, as an on site repla ement of the L(S)DA. This approa h is
ommonly known as the L(S)DA+U method.
VASP allows one to hoose between two different approa hes to L(S)DA+U:

The rotationally invariant version introdu ed by Lie htenstein et al. [60, whi h is of the form
EHF

1
2

(Ug1 g3 g2 g4

Ug

1 g3 g4 g2 )ng1 g2 ng3 g4

fgg

and is determined by the PAW on site o upan ies

ng

1 g2

hY j 2 ih 1 j Y i
s2

s1

and the (uns reened) on site ele tron-ele tron intera tion
Ug

1 g3 g2 g4

m 1 m3

j jr 1 r j j
0

(jmi are the spheri al harmoni s)

m 2 m4

id d
s1 s2

s3 s4

93

THE INCAR FILE

The uns reened e-e intera tion Ug1 g3 g2 g4 an be written in terms of Slater's integrals F 0 , F 2 , F 4 , and F 6 (f-ele trons).
Using values for the Slater integrals al ulated from atomi wave fun tions, however, would lead to a large overestimation of the true e-e intera tion, sin e in solids the Coulomb intera tion is s reened (espe ially F 0 ).
In pra ti e these integrals are therefore often treated as parameters, i.e., adjusted to rea h agreement with experiment
in some sense: equilibrium volume, magneti moment, band gap, stru ture. They are normally spe ied in terms of
the effe tive on site Coulomb- and ex hange parameters, U and J . (U and J are sometimes extra ted from onstrainedLSDA al ulations.)
These translate into values for the Slater integrals in the following way (as implemented in VASP at the moment):
-ele trons: F 0 = U , F 2 = 5J
4
2
d -ele trons: F 0 = U , F 2 = 1+14
0 625 J , and F = 0:625F

-ele trons:

0
F = U,

6435
2
F =
286+195
0:668+250
0:494 J ,

4 = 0:668F 2 ,

and F 6 = 0:494F 2

The essen e of the L(S)DA+U method onsists of the assumption that one may now write the total energy as:

Etot (n; n)

= EDFT (n) + EHF (n )

Ed (n)

where the Hartree-Fo k like intera tion repla es the L(S)DA on site due to the fa t that one subtra ts a double ounting
energy (Ed ) whi h supposedly equals the on site L(S)DA ontribution to the total energy.
Currently VASP allows for the hoi e between two different denitions for the double ounting energy:
LSDA+U Ed (n ) = U2 n tot (ntot 1) 2J s n stot (nstot 1)
LDA+U

Ed (n)

= 2 n tot (n tot

1)

4 n tot (n tot
J

2)

The simplied (rotationally invariant) approa h to the LSDA+U , due to Dudarev et al. [61, is of the following form:

+U = ELSDA +

ELSDA

(U

J)

"

m1

nm ;m
1 1

m1 ; m2

!#

nm ;m nm ;m
2 1
1 2

This an be understood as adding a penalty fun tional to the LSDA total energy expression that for es the on site
o upan y matrix in the dire tion of idempoten y, i.e., ns = ns ns . (Real matri es are only idempotent when their
eigenvalues are either 1 or 0, whi h for an o upan y matrix translates to either fully o upied or fully uno upied
levels.)
Note: in Dudarev's approa h the parameters U and J do not enter seperately, only the differen e (U J ) is meaningfull.
The L(S)DA+U in VASP is swit hed on by means of the following tags




LDAU = .TRUE.

Swit hes on the L(S)DA+U.

LDAUTYPE = 1|2|4

Type of L(S)DA+U (Default: LDAUTYPE = 2)

1 Rotationally invariant LSDA+U a ording to Lie htenstein et al.

4 Idem 1., but LDA+U instead of LSDA+U (i.e. no LSDA ex hange splitting)
2 Dudarev's approa h to LSDA+U (Default)






l -quantum number for whi h the on site intera tion is added

(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)

LDAUL = L ..

LDAUU = U ..

Effe tive on site Coulomb intera tion parameter

LDAUJ = J ..

Effe tive on site Ex hange intera tion parameter

LDAUPRINT = 0|1|2 Controls verbosity of the L(S)DA+U module

(0: silent, 1: Write o upan y matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default:
LDAUPRINT = 0)

94

THE INCAR FILE

NB: LDAUL, LDAUU, and LDAUJ must be spe ied for all atomi spe ies!
It is important to be aware of the fa t that when using the L(S)DA+U, in general the total energy will depend on the parameters

U and J . It is therefore not meaningful to ompare the total energies resulting from al ulations with different U and/or J
[ .q. (U J ) in ase of Dudarev's approa h.
Note on bandstru ture al ulation: The CHGCAR le also ontains only information up to LMAXMIX for the on-site
PAW o upan y matri es. When the CHGCAR le is read and kept xed in the ourse of the al ulations (ICHARG=11), the
results will be ne essarily not identi al to a self onsistent run. The deviations an be (or a tually are) large for L(S)DA+U

al ulations. For the al ulation of band stru tures within the L(S)DA+U approa h, it is hen e stri tly required to in rease
LMAXMIX to 4 (d elements) and 6 (f elements). (see Se . 6.55).
6.63

HF type al ulations

Available only in VASP.5.X. This version is presently not distributed. Do umentation under onstru tion and for internal use
only!
6.63.1

Introdu tion: HF fun tional

The non-lo al Fo k ex hange energy, E , (in real spa e) an be written as

Z Z
f (r)fq (r0 )fk (r0 )fq (r)
e2
Ex =
fk fq 
d 3 rd 3 r0 k
2k q
j r r0 j
x

(6.13)

n; m

with ffk (r)g being the set of one-ele tron Blo h states of the system, and f fk g the orresponding set of (possibly fra tional)
o upational numbers. The sums over k and q run over all k-points hosen to sample the Brillouin zone (BZ), whereas the
sums over m and n run over all bands at these k-points.
The orresponding non-lo al Fo k potential is given by
 0


fq (r0 )fq (r) e2
e2
q
r uq (r )uq (r) e q
r
fq
f
e
=
(6.14)
V r; r0 =
q
2 q
j r r0 j
2 q
j r r0 j
n

where uq (r) is the ell periodi part of the Blo h state, fq (r), at k-point, q, with band index m.
Using the de omposition of the Blo h states, fq , in plane waves,
m

W
G

1
q (r) = p

Cmq (G)ei(q+G)
r

Eq. (6.14) an be rewritten as

e (k+G)
rVk
V r; r0 =
k GG
where

G; G

(6.15)

0
e (k+G )
r
0

(6.16)

Vk

G; G

2
0
= hk + GjV jk + G0 i = 4pe
x

q fq G C q
m

00

( G0

00 )C q (G
00 2
q+G j

G
k

00 )

(6.17)

is the representation of the Fo k potential in re ipro al spa e.

Note: For a omprehensive des ription of the implementation of the Fo k-ex hange operator within the PAW formalism see
Ref. [64
6.63.2

LHFCALC

LHFCALC = .TRUE. or .FALSE.

Default: .FALSE.
The ag spe ies, whether HF type al ulations are performed. At the moment, it is re ommended to sele t an all bands
simultaneous algorithm, i.e. ALGO=Damped (IALGO=53) or ALGO=All (IALGO=58) in the INCAR le (see Se . 6.42 6.43).
The blo ked Davidson algorithm ALGO=Normal is, with ertain aveat, also supported, whereas al ulations for the
other algorithms (ALGO=Fast) are not properly supported (note: no warning is printed). The blo ked Davidson algorithm
ALGO=Normal is generally rather slow, and in many ases the Pulay mixer will be unable to determine the proper groundstate. We hen e re ommend to sele t the blo ked Davidson algorithm only in ombination with straight mixing or a Kerker
like mixing. The following ombination have been su essfully applied for small and medium sized systems

95

THE INCAR FILE

LHFCALC = .TRUE. ; ALGO = Normal ; IMIX = 1 ; AMIX = a

De rease the parameter a until onvergen e is rea hed.

In most ases, however, it is re ommended to use the damped algorithm with suitably hosen timestep. The following
setup for the ele troni optimization works reliably in most ases:
LHFCALC = .TRUE. ; ALGO = Damped ; TIME = 0.5

If onvergen e is not obtained, it is re ommended to redu e the timestep TIME.

6.63.3

Amount of exa t/DFT ex hange and orrelation :

AEXX =
ALDAC=
AGGAX=
AGGAC=

real
real
real
real

number
number
number
number

(fra tion
(fra tion
(fra tion
(fra tion

of
of
of
of

AEXX, AGGAX, AGGAC and ALDAC

exa t ex hange)
LDA orrelation energy)
gradient orre tion to ex hange)
gradient orre tion to orrelation)

Default: AEXX = 0.25 for LHFCALC = .TRUE., and AEXX = 0.0 for LHFCALC = .FALSE..
AGGAX = 1.0-AEXX,
AGGAC = 1.0
ALDAC = 1.0.

Spe ies the amount of exa t ex hange and various other ex hange and orrelation settings. The sum of the fra tion of
the exa t ex hange and LDA ex hange is always 1.0, and is is not possible to set the amount of LDA ex hange indepently.
Examples: if AEXX=0.25, 1/4 of the exa t ex hange is used, and 3/4 of the LDA ex hange is added. For AEXX=0.5, half of
the exa t ex hange is used, and one half of the LDA ex hange is added.
The amount of GGA ex hange, and the orrelation ontributions an be set indepently, however (some popular hybride
fun tionals for instan e use only 0.8 of the gradient ontribition to the ex hange). The GGA ags AGGAX and AGGAC are only
used if GGA is already sele ted (for LDA type al ulations no gradient orre tion will be added regardless of values is used
for AGGAX and AGGAC).
Note: The defaults are hosen su h that the hybride PBE0 fun tional is sele ted for PBE pseudopotentials (the PBE0 fun tional ontains 25 % of the exa t ex hange, and 75 % of the PBE ex hange, and 100 % of the PBE orrelation energy). The
resulting expression for the ex hange- orrelation energy then takes the following simple form:
1
3
Ex + ExPBE + E PBE
(6.18)
4
4
Other sensible values are of ourse AEXX = 1.0 (full Hartree Fo k type al ulations). In this ase, one might want to set
ALDAC=0.0 and AGGAC=0.0, in order to avoid the addition of orrelation energy.
A omprehensive evaluation of the performan e of the PBE0 fun tional, as ompared to PBE, an be found in Ref. [64.
PBE0
Ex
=

6.63.4

ENCUTFOCK: FFT grid in the HF related routines

ENCUTFOCK = real number (energy utoff determining the FFT grids in the HF related routines)

default: none
The ENCUTFOCK parameter ontrols the FFT grid for the HF routines. The only sensible value for ENCUTFOCK is
ENCUTFOCK=0. This implies that the smallest possible FFT grid, whi h just en loses the utoff sphere orresponding to the
plane wave utoff, is used. This a elerates the al ulations by roughly a fa tor two to three, but auses slight hanges in the
total energies and a small noise in the al ulated for es. The FFT grid used internally in the Hartree Fo k routines is written
to the OUTCAR le. Simply sear h for lines starting with
FFT grid for exa t ex hange (Hartree Fo k)

In many ases, a sensible approa h is to determine the ele troni and ioni groundstate using ENCUTFOCK = 0, and to
make one nal total energy al ulation without the ag ENCUTFOCK.
6.63.5

HFLMAX

HFLMAX = integer

(maximum L quantum number for harge augmentation in HF routines)

96

THE INCAR FILE

default: HFLMAX=4
Maximum angular quantum number l for the augmentation of harge densities in Hartree-Fo k type routines. This ags
determines the treatment on the plane wave grid only (pseudo wave fun tions). To ompensate resulting errors, the ontributions from the one- enter terms are evaluated for the pseudo wave fun tions also only up to l =HFLMAX, whereas the
one- enter terms for the exa t all-ele tron wave fun tions are evaluated up to the maximum required l (twi e the angular
quantum number of the partial wave with the highest l ). The default is 4, and it might be required to in rease this parameter,
if the system ontains f-ele trons. Sin e this in reases the omputational load onsiderably (fa tor 2), it is re ommended to
perform tests, whether the results are already reasonably onverged using the default HFLMAX=4.
HFSCREEN and LTHOMAS

6.63.6

HFSCREEN = real

(trun ate the long range Fo k potential)

In ombination with PBE potentials, attributing a value to HFSCREEN will swit h from the PBE0 fun tional (in ase
LHFCALC=.TRUE.) to the losely related HSE03 or HSE06 fun tional [65, 66, 67.
The HSE03 and HSE06 fun tional repla es the slowly de aying long-ranged part of the Fo k ex hange, by the orresponding density fun tional ounterpart. The resulting expression for the ex hange- orrelation energy is given by:
1 SR
3
E () + ExPBE SR () + ExPBE LR () + E PBE :
(6.19)
4 x
4
As an be seen above, the separation of the ele tron-ele tron intera tion into a short- and long-ranged part, labeled SR and
LR respe tively, is realized only in the ex hange intera tions. Ele troni orrelation is represented by the orresponding part
of the PBE density fun tional.
The de omposition of the Coulomb kernel is obtained using the following onstru tion ( HFSCREEN):
HSE
Ex
=

1
r

= S ( r ) + L ( r ) =

erf (r)
r

erf(r)

(6.20)

where r = jr r0 j, and is the parameter that denes the range-separation, and is related to a hara teristi distan e, (2=),
at whi h the short-range intera tions be ome negligible.
Note: It has been shown [65 that the optimum , ontrolling the range separation is approximatively 0:2 0:3 A 1 . To
onform with the HSE06 fun tional you need to sele t (HFSCREEN=0.2) [65, 66, 67.
Using the de omposed Coulomb kernel and Eq. (6.13), one straightforwardly obtains:
Z Z
e2
erf (jr r0 j)

 0
0
ExSR () =
(6.21)
fkn fqm
d 3 rd 3 r0
2 kn qm
jr r0 j  fkn (r)fqm (r )fkn (r )fqm (r):

The representation of the orresponding short-ranged Fo k potential in re ipro al spa e is given by

SR
0
VkSR G; G0
= hk + GjVx [jk + G i

Cm q (G0 G00 )Cmq (G G00 ) 
4pe2
jk q+G j2 42

1
e
fqm
=
W mq G
jk q + G00 j2

00

(6.22)

00

Clearly, the only differen e to the re ipro al spa e representation of the omplete (unde omposed) Fo k ex hange potential,
given by Eq. (6.17), is the se ond fa tor in the summand in Eq. (6.22), representing the omplementary error fun tion in
re ipro al spa e.
The short-ranged PBE ex hange energy and potential, and their long-ranged ounterparts, are arrived at using the same
de omposition [Eq. (6.20), in a ordan e with Heyd et al. [65 It is easily seen from Eq. (6.20) that the long-range term
be omes zero for = 0, and the short-range ontribution then equals the full Coulomb operator, whereas for ! it is the
other way around. Consequently, the two limiting ases of the HSE03/HSE06 fun tional [see Eq. (6.19) are a true PBE0
fun tional for = 0, and a pure PBE al ulation for ! .

LTHOMAS

If the ag LTHOMAS is set, a similar de omposition of the ex hange fun tional into a long range and a short range part is used.
This time it is more onvenient to write the de omposition in re ipro al spa e:
4pe2

j j2
G

= S (



2
2
2
j j) + L (j j) = j j42p+e k2 + 4j pej2 j j42p+e k2
TF
TF
G

(6.23)

where qT F is the Thomas Fermi s reening length. Here, HFSCREEN is used to spe ify this parameter qT F . VASP al ulates
this density dependent parameter and writes it to the OUTCAR le in the line:

97

THE INCAR FILE

Thomas-Fermi ve tor in A

2.00000

Note however that the parameter depends on the ele trons ounted as valen e ele trons: For the determination of the value
written to the OUTCAR le, VASP simply ounts all ele trons in the POTCAR le as valen e ele trons, whereas literature
suggests that semi- ore states and d -states should not be in luded in the determination of the Thomas Fermi s reening length
(HFSCREEN an be manually set to any value). Details an be found in literature [69, 70, 71. An important detail on erns that
implementation of the density fun tional part in the s reened ex hange ase. Literature suggests that a global enhan ement
fa tor z (see Equ. (3.15) in Ref. [71) should be used), whereas VASP implements a lo al density dependent enhan ement
fa tor z = kT F =k , where k is the Fermi wave ve tor orresponding to the lo al density (and not the average density as suggested
in Ref. [71). This is in the spirit of the lo al density approximation.
Note: A omprehensive study of the performan e of the HSE03/HSE06 fun tional as ompared to the PBE and PBE0 fun tionals an be found in Ref. [68.
NKRED, NKREDX, NKREDY, NKREDZ and EVENONLY, ODDONLY

6.63.7

NKRED = integer
NKREDX= integer
NKREDY= integer
NKREDZ= integer
EVENONLY = logi al
ODDONLY = logi al

Under ertain ir umstan es it is possible to evaluate the HF kernel (see Eq. 6.13) on a sub grid of q-points, without mu h
loss of a ura y. Whether this is possible, depends on the range of the ex hange intera tions in the ompound of hoi e. This
an be understood along the following lines:
Consider the des ription of a ertain bulk system, using a super ell made up of N primitive ells, in su h a way that, fA0i g,
the latti e ve tors of the super ell are given by A0i = ni Ai (i = 1; 2; 3), where fAi g are the latti e ve tors of the primitive ell.
Let Rmax = 2= be the distan e for whi h
erf (jr r0 j)
0
(6.24)
jr r0 j  0; for jr r j > Rmax
When the nearest neighbour distan e between the periodi ally repeated images of the super ell RNN > 2Rmax (i.e. RNN > 4=),
the short-ranged Fo k potential, VxSR [, an be represented exa tly, sampling the BZ at the G-point only, i.e.,


erf (jr r0 j)
e2
(6.25)
fGm uGm (r0 )uGm (r)
Vx [ r; r0 =
2
j r r0 j

This is equivalent to a representation of the bulk system using the primitive ell and a n1  n2  n3 sampling of the BZ,


erf (jr r0 j)
e2
Vx [ r; r0 =
fqm e iq
r uqm (r0 )uqm (r)eiq
r 
(6.26)
2
j r r0 j

qm

where the set of q ve tors is given by

f g = fi
q

G1

jG2 + kG3 g;

(6.27)

for i = 1; ::; n1 , j = 1; ::; n2 , and k = 1; ::; n3 , with G1 2 3 being the re ipro al latti e ve tors of the super ell.
In light of the above it is lear that the number of q-points needed to represent the short-ranged Fo k potential de reases with
de reasing Rmax (i.e., with in reasing ). Furthermore, one should realize that the maximal range of the ex hange intera tions
is not only limited by the erf (jr r0 j)=jr r0 j kernel, but depends on the extend of the spatial overlap of the wavefun tions as
well [this an easily be shown for the Fo k ex hange energy when one adopts a Wannier representation of the wavefun tions
in Eqs. (6.13) or (6.21); Rmax , as dened in Eq. (6.24), therefore, provides an upper limit for the range of the ex hange
intera tions, onsistent with maximal spatial overlap of the wavefun tions.
It is thus well on eivable that the situation arises where the short-ranged Fo k potential may be represented on a onsiderably oarser mesh of points in the BZ than the other ontributions to the Hamiltonian. To take advantage of this situation
one may, for instan e, restri t the sum over q in Eq. (6.22) to a subset, fqk g, of the full (N1  N2  N3 ) k-point set, fkg, for
whi h the following holds
; ;

k = b1

n1C1
N1

+ b2

n2C2
N2

+ b3

n3C3
;
N3

(ni = 0; ::; Ni

1)

(6.28)

98

THE INCAR FILE

where b1 2 3 are the re ipro al latti e ve tors of the primitive ell, and Ci is the integer grid redu tion fa tor along re ipro al
latti e dire tion bi . This leads to a redu tion in the omputational workload to:
; ;

(6.29)

C1C2C3

The integer grid redu tion fa tor are either set separately through C1 =NKREDX, C2 =NKREDY, and C3 =NKREDZ, or simultaneously
through C1 = C2 = C3 =NKRED. The ag EVENONLY hoses a subset of k points with C1 = C2 = C3 = 1, and n1 + n2 + n2 even.
It redu es the omputational work load for HF type al ulations by a fa tor two, but is only sensible for high symmetry ases
(su h as s , f or b ells).
Note: From o uren e of the range-separation parameter in the above, one should not get the impression that the grid
redu tion an only be used/useful in onjun tion with the HSE03/HSE06 fun tional (see Se . 6.63.6). It an be applied in the
PBE0 and pure HF ases as well, although from the above it might be lear that the HSE03 in general will allow for a larger
redu tion of the grid than the beforementioned fun tionals (see Ref. [68).
6.63.8

Typi al HF type al ulations

It is strongly re ommended to perform standard DFT al ulations rst, and to start HF type al ulations from a pre onverged
WAVECAR le.
A typi al INCAR le for a HF or hybrid HF/DFT al ulation for an insulator or semi ondu tor has the following input
lines:
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
NBANDS = number of o upied bands
ALGO = All ; TIME = 0.4
ENCUTFOCK = 0 ! omit flag for high quality al ulations
NKRED
= 2 ! omit flag for high quality al ulations

For metals and small gap semi ondu tors it is re ommended to use.
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
ALGO = Damped ; TIME = 0.4
ENCUTFOCK = 0 ! omit flag for high quality al ulations
NKRED
= 2 ! omit flag for high quality al ulations

These input les sele t the HSE06 fun tional, whi h tends to yield very similar thermo hemistry as the PBE0 fun tional, but
onverges more rapidly with respe t to the number of k-points [68. We thus re ommend to apply and use this fun tional
instead of the more demanding PBE0 fun tional. The NKRED ag is appli able, if and only if the number of k-points is
dividable by 2 (see Se . 6.63.7). ENCUTFOCK sele ts a small FFT grid for the fast-Fourier-transforms (see Se . 6.63.4). For
high a ura y NKRED and in parti ular ENCUTFOCK might be ommited, but we re ommend to do this only after pre onverging
the wavefun tions and atomi positions with these ags spe ied.
Mind, that the parameter TIME defaults to 0.4, and for the present algorithm this hardly ever needs to be hanged. If
divergen e is observed, simply de rease TIME until the damped or onjugate gradient algorithm be omes stable (see Se . 6.43
and 6.47).
6.64

Opti al properties and density fun tional perturbation theory (PT)

Available only in VASP.5.X. This version is presently not distributed. Do umentation under onstru tion and for internal use
only!
6.64.1

LOPTICS: frequen y dependent diele tri matrix

LOPTICS = .TRUE. or .FALSE.

Default: .FALSE.
If LOPTICS = .TRUE., VASP al ulates the frequen y dependent diele tri matrix after the ele troni ground state has
been determined. The imaginary part is determined by a summation over empty states using the equation:

eab2 (w) = 4pWe

( )

2 2

limq!0

2w d e

q2 ;v;k

k ( k

evk w) hu k

+ea q

juvk ihu k

+eb q

juvk i

(6.30)

99

THE INCAR FILE

where the indi es and v refer to ondu tion and valen e band states respe tively, and u k is the ell periodi part of the
wavefun tions at the k-point k. The real part of the diele tri tensor e(1) is obtained by the usual Kramers-Kronig transformation
Z e(2) (w0 )w0
ab
e(ab1) (w) = 1 + 2 P
d w0 ;
(6.31)
02
2

+i

where P denotes the prin iple value. The method is explained in detail in Ref. [63 (Equ. (15), (29) and (30) in Ref. [63).
The omplex shift h is determined by the parameter CSHIFT (Se . 6.64.2).
Note that lo al eld effe ts, i.e. hanges of the ell periodi part of the potential are negle ted in this approximation. These
an be evaluated using either the implemented density fun tional perturbation theory (see Se . 6.64.4) or the GW routines (see
Se . 6.65). Furthermore the method sele ted using LOPTICS = .TRUE. requires an appre iable number of empty ondu tion
band states. Reasonable results are usually only obtained, if the parameter NBANDS is roughly doubled or tripled in the INCAR
le with respe t to the VASP default. Furthermore it is emphasized that the routine works properly even for HF and s reened
ex hange type al ulations and hybrid fun tionals. In this ase, nite differen es are used to determine the derivatives of the
Hamiltonian with respe t to k.
Note that the number of frequen y grid points is determined by the parameter NEDOS (see Se . 6.36). In many ases it is
desirable to in rease this parameter signi antly from its default value. Values around 2000 are strongly re ommended.
6.64.2

CSHIFT: omplex shift in Kramers-Kronig transformation

CSHIFT

= real number ( omplex shift)

default: CSHIFT = 0.1

The implemented Kramers-Kronig transformation uses a small omplex shift h = CSHIFT in Equ. (6.31). The default
for this shift is 0.1, whi h is perfe tly a eptable for most al ulations and auses a slight smoothening of the real part
of the diele tri fun tion. If the gap is very small (i.e. approa hing two times CSHIFT), slight ina ura ies in the stati
diele tri onstant are possible, whi h an be remedied by de reasing CSHIFT. If CSHIFT is further de reased, it is strongly
re ommended to in rease the parameter NEDOS to values around 2000 (see Se . 6.36).
6.64.3

LNABLA: transversal gauge

LNABLA = .TRUE. or .FALSE.

Default: .FALSE.
Usually VASP uses the longitudinal expression for the frequen y dependent diele tri matrix as des ribed in the pre eeding se tion (see. 6.64.1). It is however possible to swit h to the omputationally somewhat simpler transversal expressions
by sele ting LNABLA = .TRUE. (in this ase Equ. (17) and (20) in Ref. [63). In this simpli ation the imaginary part of the
ma ros opi diele tri fun tion e(2) is given by

p2 e2h4 lim
eab2 (w) = 4Ww
q!0 2wk d(e k
2 m2
( )

evk w) hu k jia

j ih j

j i

:
(6.32)
k
Ex ept for the purpose of testing, there is however hardly ever a reason to use the transversal expression, sin e it is less
a urate.[63

6.64.4

;v;

a uvk u k i b

b uvk

LEPSILON: stati diele tri matrix, ion- lamped piezoele tri tensor and the Born effe tive harges using density fun tional perturbation theory

LEPSILON = .TRUE. or .FALSE.

Default: .FALSE.
Determines the stati ion- lamped diele tri matrix using density fun tional perturbation theory. The diele tri matrix
is al ulated with and without lo al eld effe ts. Usually lo al eld effe ts are determined on the Hartree level, i.e. in luding hanges of the Hartree potential. To in lude mi ros opi hanges of the ex hange orrelation potential the tag LRPA =
.FALSE. must be set (see Se . 6.64.5). The method is explained in detail in Ref. [63, and follows losely the original work
of Baroni and Resta.[62 A summation over empty ondu tion band states is not required, as opposed to the method sele ted
by setting LOPTICS=.TRUE. (see Se . 6.64.1). Instead, the usual expressions in perturbation theory
(H(k) enk S(k))
juenk i :
jk uenk i = juen k ihuen k je ek
(6.33)
nk
nk
n=
6 n

100

THE INCAR FILE

are rewritten as linear Sternheimer equations:

(

H(k)

Sk j

enk =
enk ( )) k u

Hk

( ( )

S k jue i
nk
k
enk ( ))

The solution of this equation involves similar iterative te hniques as the onventional self onsisten y y les. Hen e, for ea h
element of the diele tri matrix several lines will be written to the stdout and OSZICAR. These possess a similar stru ture as
for onventional self onsistent or non-self onsistent al ulations (a residual minimization s heme is used to solve the linear
equation, other s hemes su h as Davidson do not apply to a linear equation):
RMM:
RMM:
RMM:
RMM:
RMM:

N
1
2
3
4
5

E
-0.14800E+01
-0.14248E+01
-0.13949E+01
-0.13949E+01
-0.13949E+01

dE
-0.85101E-01
0.55195E-01
0.29864E-01
0.13883E-04
0.28357E-04

d eps
-0.72835E+00
-0.27994E-01
-0.10673E-01
-0.31511E-03
-0.25757E-04

n g
220
221
240
242
228

rms
0.907E+00
0.449E+00
0.322E+00
0.600E-01
0.177E-01

rms( )
0.146E+00
0.719E-01
0.131E-01
0.336E-02
0.126E-02

It is important to note that exa t values for the diele tri matrix are obtained even if only valen e band states are al ulated.
Hen e this method does not require to in rease the NBANDS parameter. The nal values for the stati diele tri matrix an be
found in the OUTCAR le after the lines
MACROSCOPIC STATIC DIELECTRIC TENSOR (ex luding lo al field effe ts)

and
MACROSCOPIC STATIC DIELECTRIC TENSOR (in luding lo al field effe ts in DFT)

The values found after MACROSCOPIC STATIC DIELECTRIC TENSOR (ex luding lo al field effe ts) should mat h
exa tly to the zero frequen y values w ! 0 determined by the method sele ted using LOPTICS=.TRUE. (see Se . 6.64.1). This
offers a onvenient way to determine how many empty bands are required for LOPTICS=.TRUE.. Simply exe ute VASP using
LEPSILON = .TRUE. in order to determine the exa t values for the diele tri onstants. Next, swit h to LOPTICS=.TRUE. and
in rease the number of ondu tion bands until the same values are obtained as using density fun tional perturbation theory.
Note that the routine also parses and uses the value supplied in the LNABLA tag (see Se . 6.64.3). Furthermore, the routine
al ulates the Born effe tive harge tensor (dynami al harges) and ele troni ontribution to the the piezoele tri tensor ,
and prints them after
BORN EFFECTIVE CHARGES (in e, ummulative output)

and
PIEZOELECTRIC TENSOR for field in x, y, z

(C/m2)

if LRPA=.FALSE. is set (the al ulated tensors are not sensible in the random phase approximation LRPA=.TRUE. ).
Pros ompared to LOPTICS=.TRUE. (see Se . 6.64.1):




no ondu tion bands required.

lo al eld effe ts in luded on the RPA and DFT level (see Se . 6.64.5).

Cons ompared to LOPTICS=.TRUE. (see Se . 6.64.1):





presently only stati properties available.

requires a relatively time onsuming iterative pro ess.
does not support HF or hybride fun tionals, whereas LOPTICS=.TRUE. and the GW routines do.

It is not sensible to sele t LOPTICS=.TRUE. and LEPSILON=.TRUE. in a single run (most likely it does work however).
Density fun tional perturbation theory LEPSILON=.TRUE. does not require to in rease NBANDS and is, in fa t, mu h slower if
NBANDS is in reased, whereas the summation over emtpy ondu tion band states requires a large number of su h states.

101

THE INCAR FILE

6.64.5 LRPA: lo al eld effe ts on the Hartree level (RPA)

LRPA = .TRUE. or .FALSE.

Default: .TRUE.
Usually lo al eld effe t are in luded on the Hartree-Fo k level only. This means that ell periodi mi ros opi hanges
of the lo al potential related to the hange of the Hartree potential are in luded. If LRPA = .FALSE., however, hanges of
the Hartree potential and the ex hange orrelation potential are in luded. This usually in reases the diele tri onstants. The
nal values for the diele tri matrix an be found in the OUTCAR le after the lines.
MACROSCOPIC STATIC DIELECTRIC TENSOR (in luding lo al field effe ts in RPA (Hartree))

For LRPA=.FALSE. the diele tri matrix is written after the lines:
MACROSCOPIC STATIC DIELECTRIC TENSOR (in luding lo al field effe ts in DFT)

The diele tri onstants without lo al eld effe ts is always determined (irregardless of LRPA). The piezoele tri tensors and
the Born effe tive harges as well as the ioni ontributions the to diele tri tensor are only al ulated for LRPA=.FALSE.
6.64.6 Vibrational frequen ies, relaxed-ion stati diele tri tensor and relaxed-ion piezoele tri tensor
Setting IBRION=8 or IBRION=7 sele ts the al ulation of the interatomi for e onstants using density fun tional perturbation
theory. For IBRION=8, symmetry is taken into a ount, whereas IBRION=7 negle ts symmetry onsiderations and is thus
usually signi antly more expensive. If IBRION=7 (or IBRION=8) and LEPSILON=.TRUE. is sele ted, the relaxed-ion stati
diele tri tensor, or low frequen y diele tri tensor, and the relaxed-ion piezoele tri tensors are determined [72. All values
are olle ted and printed at the end of the OUTCAR le (see also Se . 6.21.7). Spe i ally the ioni ontribution to the
piezoele tri tensor is printed after
PIEZOELECTRIC TENSOR IONIC CONTR for field in x, y, z

(C/m2)

and the ioni ontributions to the diele tri tensor are printed after:
MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION

Note that LRPA=.FALSE. must be sele ted to obtain these values.

6.65

Frequen y dependent GW al ulations

Available only in VASP.5.X. This version is presently not distributed. Do umentation under onstru tion and for internal use
only!
6.65.1 ALGO for response fun tions and GW al ulations
ALGO

= CHI | GW0 | GW | s GW | s GW0

Default: none. The input string is parsed ase insensitive.

ALGO = CHI al ulates the response fun tions only. For ALGO = GW and ALGO = GW0 the wavefun tions of the previous
groundstate al ulations are maintained, and G0 W0 al ulations are performed. If NELM is set, several interations are performed, and the eigenvalues are updated in the al ulation of G (ALGO = GW0) or W and G (ALGO = GW). A full update of
the wavefun tions an be performed by spe ifying ALGO = SCGW and ALGO = SCGW0. In the former ase, the wavefun tions
and eigenvalues are updated for the al ulations of G and W, whereas in the latter ase the wavefun tions and eigenvalues are
only updated in G.
6.65.2 NOMEGA, NOMEGAR number of frequen y points
NOMEGA = integer (number of frequen y points)
NOMEGAR= integer (number of frequen y points along real axis)

default: NOMEGA 50, NOMEGAR = NOMEGA.

NOMEGA spe ies the number of frequen y grid points. Usually NOMEGAR (number of frequen y points along real axis)
equals NOMEGA. If NOMEGAR is smaller than NOMEGA (for instan e 0), frequen ies along the imaginary time axis are in luded
(this feature is urrently not fully supported).

102

THE INCAR FILE

Typi ally NOMEGA should be hosen around 50-100 (for the parallel version, NOMEGA should be dividable by the number of
ompute nodes to obtain maximum ef ien y). For qui k and memory onserving al ulations, it is suf ient to set NOMEGA to
values around NOMEGA= 20-30, but then you must expe t errors of the order of 20-50 meV for the gap, and 100-200 meV for
the bottom of the ondu tion band. We furthermore re ommend to in rease NOMEGA not beyond 100 for a k-point sampling
of 4  4  4 points/atom: the joint DOS and the self-energy tend to posses spurious ne stru ture related to the nite k-point
grid. This ne stru ture is smoothed, when smaller values for NOMEGA are used, or if more k-points are used. For 6  6  6
k-points/atom NOMEGA an be usually in reased to 200-300 without noti ing problems asso iated with this kind of noise.
Note that the spe tral method (LSPECTRAL, see Se . 6.65.3) s ales very favourable with respe t to the number of frequen y
points, hen e NOMEGA= 30 is usually only slightly faster than NOMEGA = 100.
6.65.3

LSPECTRAL: use the spe tral method

LSPECTRAL = .FALSE. or .TRUE.

default: LSPECTRAL=.TRUE. if NOMEGA > 2.

If LSPECTRAL=.TRUE. is set, the imaginary part of the independent parti le polarizability 0q (G; G0 ; w) is al ulated rst,
and afterwards the full independent parti le polarizability is determined using a Kramers-Kronig (or Hilbert) transform. This
redu es the omputational work load by almost a fa tor NOMEGA=2. The downside of the oin is that the response fun tion
must be kept in memory for all onsidered frequen ies, whi h an ause ex essive memory requirements. VASP therefore
distributes the diele tri fun tions among the available ompute nodes.
A similar tri k is used when the QP-shifts are al ulated. In general it is strongly re ommended to set LSPECTRAL=.TRUE.,
ex ept if memory requirements are too ex essive.
6.65.4

OMEGAMAX, OMEGATL and CSHIFT

OMEGAMAX = real number (maximum frequen y for dense part of frequen y grid)
OMEGATL = real number (maximum frequen y for oarse part of frequen y grid)
CSHIFT
= omplex shift

defaults: OMEGAMAX = outermost node in diele tri fun tion e(w)/1.3

OMEGAMAX = energy differen e between ondu tion and valen e band minimum/1.3
OMEGATL = 10  outermost node in diele tri fun tion e
CSHIFT = OMEGAMAX *1.3 / max(NOMEGA,40)
For the frequen y grid along the real and imaginary axis sophisti ated s hemes are used that are based on simple model
fun tions for the ma ros opi diele tri fun tion. The grid spa ing is dense up to roughly 1.3 OMEGAMAX and be omes oarser
for larger frequen ies. The default value for OMEGAMAX is either determined by the outermost node in the diele tri fun tion
( orresponding to a singularity in the inverse of the diele tri fun tion) or the energy differen e between the valen e band
minimum and the ondu tion band minimum. The larger of these two values is used. Ex ept for pseudopotentials with deep
lying ore states, OMEGAMAX is usually determined by the node in the diele tri fun tion.
The defaults have been arefully tested, and it is re ommended to leave them unmodied whenever possible. The grid
should be solely ontrolled by NOMEGA (see Se . 6.65.2). The only other value that an be modied is the omplex shift
CSHIFT. In prin iple, CSHIFT should not be hosen independently of NOMEGA and OMEGAMAX: e.g. for less dense grids (smaller
NOMEGA) the shift must be a ordingly in reased. The default for CSHIFT has been hosen su h that the al ulations are
onverged to 10 meV with respe t to NOMEGA: i.e. if CSHIFT is kept onstant and NOMEGA is in reased, the QP shifts should
not hange by more than 10 meV; at least for LSPECTRAL=.TRUE. and the onsidered test materials this was the ase. For
LSPECTRAL=.FALSE. this does not apply, and it is re ommended to set CSHIFT manually and to perform areful onvergen e
tests in this ase.
For LSPECTRAL=.TRUE. independent onvergen e tests with respe t to NOMEGA and CSHIFT are usually not required, and
it should suf e to ontrol the te hni al parameters via the single parameter NOMEGA. Also note that too large values for
NOMEGA in ombination with oarse k-point grids an ause a de rease in pre ision (see Se . 6.65.2).
6.65.5

ENCUTGW energy utoff for response fun tion

ENCUTGW = real number (energy utoff for response fun tion)

default: ENCUTGW = ENCUT

The parameter ENCUTGW ontrols the basis set for the response fun tions in exa tly the same manner as ENCUT does for
the wave fun tions. In the GW ase, updates of the response fun tion dominate the omputational work load:
hy k je (q+G)r jy k+q ihy k+q je (q+G )r jy k i
1
(6.34)
2wk ( f k+q f k ) 
W k
e k+q e k w ih

n;n ;

103

THE INCAR FILE

The ENCUTGW ontrols how many G ve tors are in luded in the the response fun tion 0q (G; G0 ; w).
Tests have shown that hoosing ENCUTGW = ENCUT yields essentially exa t results. In prin iple, however, the response
fun tion ontains ontributions up to twi e the plane wave utoff G ut (see Se . 7.2). Sin e the diagonal of the diele tri
matrix onverges rapidly to one, su h a large utoff is never a tually required (the present release has only been tested for
ENCUTGW  ENCUT, and might rash if ENCUTGW  ENCUT). Furthermore, in most ases, it is even possible to set ENCUTGW to
a value between 150 to 200 eV, and even 100 eV gives usually QP shifts that are a urate to within a few hundreds of an eV
(0.01-0.02 eV). This an help to speed up the al ulations signi antly and redu es the memory requirements substantially.
The ag ENCUTFOCK (Se . 6.63.4), determines the FFT grid in all Hartree-Fo k and GW routines. It therefore, inuen es
the behavior and performan e of the GW routines (see Se . 6.63.4). But be ause FFT's do not dominating the omputational
work load for GW al ulations, savings are small if ENCUTFOCK is set. On the other hand, setting ENCUTFOCK=0 hardly
inuen es the QP-shifts, it does not do any harm to set ENCUTFOCK=0 routinely in GW al ulations.
ODDONLYGW and EVENONLYGW: redu ing the k-grid for the response fun tions

6.65.6

EVENONLYGW = logi al
ODDONLYGW = logi al
ODDONLYGW allows to avoid the in lusion of the G-point in the evaluation of response fun tions. The independent parti le
polarizability 0q (G; G0 ; w) is given by:

1
q (G; G0 ; w) =

nn k
;

k n k+q

2w (f

nk

hynk je
)

i(q+G)r jyn k+q ihyn k+q jei(q+G )r jynk i

0

en k+q enk w
0

(6.35)

If the G point is in luded in the summation over k, onvergen e is very slow for some materials (e.g. GaAs).
To deal with this problem the ag ODDONLYGW has been in luded. In the automati mode, the k-grid is given by (see Se .
5.5.3):
k = ~b1

n1
N1

+~b2

n2
N2

+~b3

n3
;
N3

n1 = 0:::; N1

1 n2 = 0:::; N2 1 n3 = 0:::; N3 1:

If the three integers n sum to an odd value, the k-point is in luded in the previous summation in the GW routine
(ODDONLYGW=.TRUE.). Note that other routines (linear opti al properties) presently do not re ognize this ag. EVENONLYGW
=.TRUE. is only of limited use and restri ts the summation to k-points with n1 + n2 + n3 being even (G-point and from there
on ever se ond k-point in luded).
A elerations are also possible by evaluating the response fun tion itself at a restri ted number of q-points. Note that the
GW loop, involves a sum over k, and a se ond one over q (the index in the response fun tion). To some extend both an
be varied independently. The former one by using ODDONLYGW, and the latter one using the HF related ags NKRED, NKREDX,
NKREDY, NKREDZ and EVENONLY, ODDONLY. As explained in Se . 6.63.7 the index q an be restri ted to the values
i

q = ~b1

n1C1
N1

+~b2

n2C2
N2

+~b3

n3C3
;
N3

(ni = 0; ::; Ni

1)

(6.36)

The integer grid redu tion fa tors are either set separately through C1 =NKREDX, C2 =NKREDY, and C3 =NKREDZ, or simultaneously through C1 = C2 = C3 =NKRED.
6.65.7

LSELFENERGY: the frequen y dependent self energy

LSELFENERGY = .FALSE. or .TRUE.

default: LSELFENERGY=.FALSE.
If LSELFENERGY=.FALSE., QP shifts are evaluated. This is the default behavior.
If LSELFENERGY=.TRUE. the frequen y dependent self-energy hf k jS(w)jf k i is evaluated. Evaluation of QP shifts is bypassed in this ase.
n

6.65.8

LWAVE: self onsistent GW

If LWAVE=.TRUE. is set expli itly in the INCAR le, the WAVECAR le is updated after the GW al ulations, and the updated
QP-energies are written to the le. This allows to perform self onsistent GW instead of G0 W0 al ulations. Note that only
the energies are updated, whereas wavefun tions are kept onstant on the DFT level.

THE INCAR FILE

6.65.9

104

Re ipy for G0 W0 al ulations

GW al ulations always require the al ulation of a standard DFT WAVECAR le in an initial step, using for instan e the
following INCAR le:
System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05 ! small sigma is required to avoid partial o upan ies
LOPTICS = .TRUE.

Note, that the a signi ant number of empty bands is required for GW al ulations. Furthermore note that the ag

LOPTICS=.TRUE. is required in order to write the le WAVEDER, whi h ontains the derivative of the wavefun tions with

respe t to k. The a tual GW al ulations are performed in a se ond step, using an INCAR le su h as (it is onvenient to add
a single line):
System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
LOPTICS = .TRUE.
ALGO = GW0 ; NOMEGA = 50

The head and wings of the diele tri matrix are onstru ted using k.p perturbation theory (this requires that the le WAVEDER
exists). In the present release the intera tion between the ore and the valen e ele trons is always treated on the Hartree Fo k
level.
For hybride fun tionals, the two step pro edure will a ordingly involve the following INCAR les. In the rst step,
onverged HSE03 wave fun tions are determined (usually HSE03 al ulations should be pre eeded by standard DFT al ulations, we have not do umented this step here, see Se . 6.63.8):
System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
ALGO = Damped ; TIME = 0.5
AEXX = 0.25 ; HFSCREEN = 0.3
LOPTICS = .TRUE.

In the GW step, the head and the wings of the response matrix are orre tly determined for WAVEDER le.
System
NBANDS
ISMEAR
ALGO =

= Si
= 96
= 0 ; SIGMA = 0.05
GW0 ; NOMEGA = 50

Convergen e with respe t to the number of empty bands NBANDS and with respe t to the number of frequen ies NOMEGA must
be he ked arfully.
6.65.10

Re ipy for self onsistent GW al ulations

Presently only self onsistent GW al ulations within a QP pi ture are supported, in the sense that the eigenvalues (and
possibly eigenfun tions) are updated, but satellite peaks (shake ups and shake downs) an not be a ounted for in the self onsisten y y le. Self onsistent GW al ulations an be either performed by simply repeatedly alling VASP using:
System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
ALGO = GW # or ALGO = s GW
LWAVE = .TRUE.

Results are identi al for ALGO = GW0 and ALGO = GW. For s GW0 or s GW non diagonal terms in the Hamiltonian are also
a ounted for, and the linearized QP equation is diagonalized. Alternatively spe ify an ele troni iteration ounter using
NELM:

THE INCAR FILE

105

System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
ALGO = GW # or ALGO = s GW
NELM = 4
LWAVE = .TRUE. ! depends on whether you want to have final updated
! eigenvalues on WAVECAR

In this ase the QP energies are updated 4 times (starting from the DFT eigenvalues) in both G and W.
6.65.11

Re ipy for partially self onsistent GW0 al ulations

In most ases, the best results (i.e. losest to experiment) are obtained by iterating only G, but keeping W xed to the initial
DFT W0 . This an be a hieved in two manners. If the spe tral method is not sele ted, the QP shifts are iterated automati ally
four times, and you will nd four sets of QP shifts in the OUTCAR le. The rst one orresponds to the G0 W0 ase, the nal
one to the GW0 results. The INCAR le is simply:
System
NBANDS
ISMEAR
ALGO =

= Si
= 96
= 0 ; SIGMA = 0.05
GW0 ; NOMEGA = 50

For te hni al reasons, it is not possible to iterate G in that manner, if LSPECTRAL=.TRUE. is set in the INCAR le. In this
ase, an iteration number must be supplied in the INCAR le using the NELM tag. Usually three to four iterations are suf ient
for a urate QP shifts.
System
NBANDS
ISMEAR
ALGO =
NELM =

= Si
= 96
= 0 ; SIGMA = 0.05
GW0 ; NOMEGA = 50
4

If the spe tral method is not used, the spe i ation of NELM is not sensible. If non diagonal omponents of the selfenergy
should be in luded use ALGO = s GW0.
6.65.12

Using the GW routines for the determination of frequen y dependent diele tri matrix

The GW routine also determines the frequen y dependent diele tri matrix without lo al eld effe ts and with lo al eld
effe ts in the random phase approximation (RPA, LRPA=.TRUE.), or the DFT approximation (LRPA=.FALSE, see Se . 6.64.5).
The al ulated mi ros opi frequen y dependent diele tri fun tion, must mat h exa tly those determined using the opti al
routine (LOPTICS =.TRUE. see Se . 6.64.1), and, in the stati limit, the density fun tional perturbation routines (LEPSILON
=.TRUE. see Se . 6.64.4). In fa t, it is guaranteed that the results are identi al to those determined using a summation over
ondu tion band states (Se . 6.64.1). Differen es for LSPECTRAL=.FALSE. must be negligible, and an be solely related to a
different omplex shift CSHIFT (defaults for CSHIFT are different in both routines). Setting CSHIFT manually in the INCAR
le will remedy this issue. If differen es prevail, it might be required to in rease NEDOS (in this ase the LOPTICS routine
was suffering from an ina urate frequen y sampling, and the GW routine was most likely performing perfe tly well). For
LSPECTRAL=.TRUE. differen es an arise, be ause (i) the GW routine uses less frequen y points and different frequen y grids
than the opti s routine or again (ii) from a different omplex shift. In reasing NOMEGA should remove all dis repan ies. Finally,
the GW routine is the only routine apable to in lude lo al eld effe ts for the frequen y dependent diele tri fun tion.
The imaginary and real part of frequen y dependent diele tri fun tion is always determined by the GW routine. It an
be onveniently grepped from the le using the ommand (note two blanks between the two words)
grep " diele tri onstant" OUTCAR

The rst value is the frequen y (in eV) and the other two are the real and imaginary part of the tra e of the diele tri matrix.
Note that two sets an be found on the OUTCAR le. The rst one orresponds to the head of the mi ros opi diele tri
matrix (and therefore does not in lude lo al eld effe ts), whereas the se ond one is the inverse of the diele tri matrix with
lo al eld effe ts in luded in the random phase approximation or density fun tional approximation (depending on LRPA).
If full GW al ulations are not required, it is possible to greatly a elerate the al ulations, by al ulating the response
fun tions only at the G-point. This an be a hieved by setting (see Se . 6.65.6):

THEORETICAL BACKGROUND

106

NKREDX = number of k-points in dire tion of first latti e ve tor

NKREDY = number of k-points in dire tion of se ond latti e ve tor
NKREDZ = number of k-points in dire tion of third latti e ve tor

The al ulation of the QP shifts an be bypassed by setting ALGO = CHI (see Se . 6.65.1). Furthermore, if only the stati
response fun tion is required the number of frequen y points should be set to NOMEGA=1 and LSPECTRAL=.FALSE.
6.66

Not enough memory, what to do

First of all, the memory requirements of the serial version an be estimated using the makeparam utility (see Se . 5.23). At
present, there is however no way to estimate the memory requirements of the parallel version.
In fa t, it might be dif ult to run huge jobs on thin T3E or SP2 nodes. Most tables (pseudopotentials et .) and the
exe utable must be held on all nodes (10-20 Mbytes). In addition one omplex array of the size Nbands  Nbands is allo ated
on ea h node; during dynami simulation even up to three su h arrays are allo ated. Upon reading and writing the harge
density, a omplex array that an hold all data points of the harge density is allo ated (8*NGXF*NGYF*NGZF). Finally, three
su h arrays are allo ated (and deallo ated) during the harge density symmetrisation (the harge density symmetrisation takes
usually the hugest amount of memory.) All other data are distributed among all nodes.
The following things an be tried to redu e the memory requirements on ea h node.

Possibly the exe utable be omes smaller if the options -G1 (T3E) and -g are removed from the lines OFLAG and DEBUG
in the makele.

Swit h of symmetrisation (ISYM=0). Symmetrisation is done lo ally on ea h node requiring three huge arrays.
VASP.4.4.2 (and newer versions) have a swit h to run a more memory onserving symmetrization. This an be sele ted by spe ifying ISYM=2. Results might however differ somewhat from ISYM=1 (usually only 1/100th of an
meV). Also avoid writing or reading the le CHGCAR (LCHARG=F).

Use NPAR=1.

It should be mentioned that VASP relies heavily on dynami memory allo ation (ALLOCATE and DEALLOCATE). As far
as we know there is no memory leakage (ALLOCATE without DEALLOCATE), however unfortunately it is impossible to
be entirely sure that no leakage exists. It should be mentioned that some users have observed that the ode is growing during
dynami simulations on the T3E. This is however most likely due to a problemati dynami memory management of the
f90 runtime system and not due to programming error in VASP. Unfortunately the dynami memory subsystems of most f90
ompilers are still rather inef ient. As a result it might happen, that the memory be omes more and more fragmented during
the run, so that large pie es of memory an not be allo ated. We an only hope for improvements in the dynami memory
management (for instan e the introdu tion of garbage olle tors).

7 Theoreti al Ba kground
The following se tions ontain some ba kground information on the algorithms used in VASP. They do not ontain a omplete referen e to all the things implemented in VASP but try to give hints on the most important topi s. You should really
understand at least the ideas tou hed here but it might be still possible to get good results without understanding all of it.
For a basi outline of pseudopotential plane wave programs we refer to [6, 7. Ultrasoft pseudopotentials are explained
in [8, 9, 10, 18. An ex ellent introdu tion to PP plane wave odes albeit in German an be found in the thesis of J.
Furthmuller [11. The best explanation of the algorithms found in VASP an be found in Ref. [13, 14, these two papers give
mu h more information than an be found in the following se tions. And last but not least, you want might read the thesis
of G. Kresse [12 (in German too) it ontains a general dis ussion of PP in luding ultrasoft PP, and a dis ussion of the
KS-fun tional and algorithms to al ulate the KS-groundstate.
7.1

Algorithms used in VASP to al ulate the ele troni groundstate

The following se tion dis usses the minimization algorithms implemented in VASP. We generally have one outer loop in
whi h the harge density is optimized, and one inner loop in whi h the wavefun tions are optimized. Have at least a look at
the ow hart.

Most of the algorithms implemented in VASP use an iterative matrix-diagonalization s heme: the used algorithms are
based on the onjugate gradient s heme [20, 21, blo k Davidson s heme [22, 23, or a residual minimization s heme dire t
inversion in the iterative subspa e (RMM-DIIS) [19, 26). For the mixing of the harge density an ef ient Broyden/Pulay
mixing s heme[24, 25, 26 is used. Fig. 3 shows a typi al ow- hart of VASP. Input harge density and wavefun tions are

107

THEORETICAL BACKGROUND

independent quantities (at start-up these quantities are set a ording to INIWAV and ICHARG). Within ea h self onsisten y
loop the harge density is used to set up the Hamiltonian, then the wavefun tions are optimized iteratively so that they get
loser to the exa t wavefun tions of this Hamiltonian. From the optimized wavefun tions a new harge density is al ulated,
whi h is then mixed with the old input- harge density. A brief ow hart is given in Fig. 3.
The onjugate gradient and the residual minimization s heme do not re al ulate the exa t Kohn-Sham eigenfun tions but
an arbitrary linear ombination of the NBANDS lowest eigenfun tions. Therefore it is in addition ne essary to diagonalize the
Hamiltonian in the subspa e spanned by the trial-wavefun tions, and to transform the wavefun tions a ordingly (i.e. perform
a unitary transformation of the wavefun tions, so that the Hamiltonian is diagonal in the subspa e spanned by transformed
wavefun tions). This step is usually alled sub-spa e diagonalization (although a more appropriate name would be, using the
Rayleigh Ritz variational s heme in a sub spa e spanned by the wavefun tions):

h f j j j fi i

Hi jU jk

Hi j
ekUik
U jk fk

fj

The sub-spa e diagonalization an be performed before or after the onjugate gradient or residual minimization s heme. Tests
we have done indi ate that the rst hoi e is preferable during self onsistent al ulations.
In general all iterative algorithms work very similar: The ore quantity is the residual ve tor

jRn i = (

E ) j fn i

with E =

hfn j jfn i
hfn jfn i
H

(7.1)

This residual ve tor is added to the wavefun tion fn , the algorithms differ in the way this is exa tly done.
7.1.1

Pre onditioning

The idea is to nd a matrix whi h multiplied with the residual ve tor gives the exa t error in the wavefun tion. Formally this
matrix (the Greens fun tion) an be written down and is given by
1
H

en

where en is the exa t eigenvalue for the band in interest. A tually the evaluation of this matrix is not possible, re ognizing that
2
the kineti energy dominates the Hamiltonian for large G-ve tors (i.e. HG G ! dG G 2hm G2 ), it is a good idea to approximate
the matrix by a diagonal fun tion whi h onverges to h22Gm2 for large G ve tors, and possess a onstant value for small G
ve tors. We a tually use the pre onditioning fun tion proposed by Teter et. al.[20
;

x + 12x + 8x
h j j 0 i = dGG 27 +2718+x18
+ 12x2 + 8x3 + 16x4
G K G

und x =

G2
h2
;
2m 1:5E kin (R)

with E kin (R) being the kineti energy of the residual ve tor. The pre onditioned residual ve tor is then simply

j pn i = jRn i
K

7.1.2

Simple Davidson iteration s heme

The pre onditioned residual ve tor is al ulated for ea h band resulting in a 2  Nbands basis-set
bi;i=1;2Nbands

ffn pn jn = 1 Nbands g
=

Within this subspa e the NBANDS lowest eigenfun tions are al ulated solving the eigenvalue problem

hbi j

e j Sjb j i = 0:

The NBANDS lowest eigenfun tions are used in the next step.

THEORETICAL BACKGROUND

108

trial- harge

rin and trial-waveve tors fn





Hartree- and XC-potential and d. .

set up Hamiltonian

subspa e-diagonalization

fn

( Un n fn
0

iterative diagonalization, optimize

subspa e-diagonalization

fn

fn

( Un n fn
0

new partial o upan ies

new (free) energy

E = n en fn

fn
d. .

sS

new harge density

rout (r) = n fn jfn (r)j2

mixing of harge density

no

((
(
h
hh

((
hh

((

rin ; rout ) new rin

?
((hhh

DE < Ebreak

hh

hh(

((

hh

hh

(
((

h
h
(
((

Figure 3: al ulation of KS-ground-state

109

THEORETICAL BACKGROUND

7.1.3 Single band, steepest des ent s heme

The Davidson iteration s heme optimizes all bands simultaneously. Optimizing a single band at a time would save the storage
ne essary for the NBANDS gradients. In a simple steepest des ent s heme the pre onditioned residual ve tor pn is orthonormalized to the urrent set of wavefun tions i.e.
gn = (1

n jfn ihfn jS j pni

0

(7.2)

Then the linear ombination of this 'sear h dire tion' gn and the urrent wavefun tion fn is al ulated whi h minimizes the
expe tation value of the Hamiltonian. This requires to solve the 2  2 eigenvalue problem

hbi jH

j i

eS b j = 0;

with the basis set

bi;i=1;2 = ffn =gn g:

7.1.4 Ef ient single band eigenvalue-minimization

A very ef ient s heme for the al ulation of the lowest eigenvalues, might be obtained by in reasing the basis set mentioned
in the previous se tion in ea h iteration step, i.e.: At the step N solve the eigenvalue problem

hbi jH

j i

eS b j = 0

with the basis set

bi;i=1;N

1 2 3
1 = fn =gn =gn =gn =:::

The lowest eigenve tor of the eigenvalue problem is used to al ulate a new (possibly pre onditioned) sear h ve tor gNn .
7.1.5 Conjugate gradient optimization
Instead of the previous iteration s heme, whi h is just some kind of Quasi-Newton s heme, it also possible to optimize the
expe tation value of the Hamiltonian using a su essive number of onjugate gradient steps. The rst step is equal to the
steepest des ent step in se tion 7.1.3. In all following steps the pre onditioned gradient gNn is onjugated to the previous
sear h dire tion. The resulting onjugate gradient algorithm is almost as ef ient as the algorithm given in se tion 7.1.4. For
further reading see [20, 21, 28.
7.1.6 Implemented Davidson-blo k iteration s heme

sele ts a subset of all bands from ffn jn = 1; ::; Nbands g ) ff1k jk = 1; ::; n1 g
Optimize this subset by adding the orthogonalized pre onditioned residual ve tors to the presently onsidered
subspa e
(

fk = gk =

Nbands

jfnihfnjS

n=1

K H

eapp S f1k k = 1; ::; n1

apply Raighly Ritz optimization in the spa e spanned by these ve tors (sub-spa e rotation in a 2n1 dim. spa e)
to determine n1 lowest ve tors ff2k jk = 1; n1 g
Add additional pre onditioned residuals al ulated from the yet optimized bands
(

fk = gk = gk =




Nbands

jfnihfnjS

n=1

K H

eapp S f2k k = 1; ::; n1

and sub-spa e rotation in a 3n1 dim. spa e

Continue iteration by adding a fourth set of pre onditioned ve tors if required. If the iteration is nished, store
the optimized wavefun tion ba k in the set ffk jk = 1; ::; Nbands g.
Continue with next sub-blo k ff1k jk = n1 + 1; ::; 2n1 g
After ea h band has been optimized a Raighly Ritz optimization in the spa e ffk jk = 1; ::; Nbands g is performed
Approximately a fa tor of 1.5-2 slower than RMM-DIIS, but always stable.
Available in parallel for any data distribution.

110

THEORETICAL BACKGROUND

7.1.7

Residual minimization s heme, dire t inversion in the iterative subspa e (RMM-DIIS)

The s hemes 7.1.3-7.1.5 try to optimize the expe tation value of the Hamiltonian for ea h wavefun tion using an in reasing
trial basis-set. Instead of minimizing the expe tation value it is also possible to minimize the norm of the residual ve tor. This
leads to a similar iteration s heme as des ribed in se tion 7.1.4, but a different eigenvalue problem has to be solved (see Ref.
[19, 26).
There is a signi ant differen e between optimizing the eigenvalue and the norm of the residual ve tor. The norm of the
residual ve tor is given by

hRn jRn i = hfn j(H e)

(H

e)jfn i

and possesses a quadrati unrestri ted minimum at the ea h eigenfun tion fn . If you have a good starting guess for the
eigenfun tion it is possible to use this algorithm without the knowledge of other wavefun tions, and therefore without the
expli it orthogonalization of the pre onditioned residual ve tor (eq. 7.2). In this ase after a sweep over all bands a GramS hmidt orthogonalization is ne essary to obtain a new orthogonal trial-basis set. Without the expli it orthogonalization to
the urrent set of trial wavefun tions all other algorithms tend to onverge to the lowest band, no matter from whi h band
they are start.
7.2

Wrap-around errors onvolutions

In this se tion we will dis uss wrap around errors. Wrap around errors arise if the FFT meshes are not suf iently large. It
an be shown that no errors exist if the FFT meshes ontain all G ve tors up to 2G ut .
It an be shown that the harge density ontains omponents up to 2G ut , where 2G ut is the 'longest plane' wave in the

basis set:
The wavefun tion is dened as

jfnk i = CGnk jk + Gi
G

in real spa e it is given by

hrjfnk i = hrjk + Gihk + Gjfnk i = W11=2 ei k

G)rCGnk :

( +

Using Fast Fourier transformations one an dene

1
Crnk e iGr :
CGnk =
Crnk = CGnk eiGr
N
FFT
r
G

Therefore the wavefun tion an be written in real spa e as

hrjfnk i = fnk (r) = 11=2 Crnk eikr :

(7.3)

(7.4)

The harge density is simply given by

rpsr  hrjrps jri = wk fnk fnk (r)fnk (r)

k

in the re ipro al mesh it an be written as

Z
rpsG  W1 hrjrps jrie iGr d r ! N 1
FFT

r rr e iGr
ps

(7.5)

Inserting rps from equation (7.4) and Crnk from (7.3) it is very easy to show that rps
r ontains Fourier- omponents up to 2G ut .
Generally it an be shown that a the onvolution fr = fr1 fr2 of two 'fun tions' fr1 with Fourier- omponents up to G1 and
fr2 with Fourier- omponents up to G2 ontains Fourier- omponents up to G1 + G2 .
The property of the onvolution omes on e again into play, when the a tion of the Hamiltonian onto a wavefun tion is
al ulated. The a tion of the lo al-potential is given by
ar = VrCrnk

Only the omponents aG with jGj < G ut are taken into a ount (see se tion 7.1: aG is added to the wavefun tion during the
iterative renement of the wavefun tions CGnk , and CGnk ontains only omponents up to G ut ). From the previous theorem we
see that ar ontains omponents up to 3G ut (Vr ontains omponents up to 2G ut ). If the FFT-mesh ontains all omponents
up to 2G ut the resulting wrap-around error is on e again 0. This an be easily seen in Fig. 4.

THEORETICAL BACKGROUND

111

Figure 4: The small sphere ontains all plane waves in luded in the basis set G < G ut . The harge density ontains omponents up to 2G ut (se ond sphere), and the a eleration a omponents up to 3G ut , whi h are ree ted in (third sphere)
be ause of the nite size of the FFT-mesh. Nevertheless the omponents aG with jGj < G ut are orre t i.e. the small sphere
does not interse t with the third large sphere

THEORETICAL BACKGROUND

7.3

112

Non-self onsistent Harris-Foulkes fun tional

Re ently there was an in reased interest in the so alled Harris-Foulkes (HF) fun tional. This fun tional is non self onsistent:
The potential is onstru ted for some 'input' harge density, then the band-stru ture term is al ulated for this xed non
self onsistent potential. Double ounting orre tions are al ulated from the input harge density: the fun tional an be
written as
EHF [

rin r
;

=
+

band- stru ture for(VinH + Vinx )

Tr[( VinH =2 Vinx )rin + E x [rin + r :

It is interesting that the fun tional gives a good des ription of the binding-energies, equilibrium latti e onstants, and bulkmodulus even for ovalently bonded systems like Ge. In a test al ulation we have found that the pair- orrelation fun tion of
l-Sb al ulated with the HF-fun tion and the full Kohn-Sham fun tional differs only slightly. Nevertheless, we must point out
that the omputational gain in omparison to a self onsistent al ulation is in many ases very small (for Sb less than 20 %).
The main reason why to use the HF fun tional is therefore to a ess and establish the a ura y of the HF-fun tional, a topi
whi h is urrently widely dis ussed within the ommunity of solid state physi ists. To our knowledge VASP is one of the few
pseudopotential odes, whi h an a ess the validity of the HF-fun tional at a very basi level, i.e. without any additional
restri tions like lo al basis-sets et .
Within VASP the band-stru ture energy is exa tly evaluated using the same plane-wave basis-set and the same a ura y
whi h is used for the self onsistent al ulation. The for es and the stress tensor are orre t, insofar as they are an exa t
derivative of the Harris-Foulkes fun tional. During a MD or an ioni relaxation the harge density is orre tly updated at
ea h ioni step.
7.4

Partial o upan ies, different methods

In this se tion we dis uss partial o upan ies. A must for all readers.

First there is the question why to use partial o upan ies at all. The answer is: partial o upan ies help to de rease the
number of k-points ne essary to al ulate an a urate band-stru ture energy. This answer might be strange at rst sight. What
we want to al ulate is, the integral over the lled parts of the bands

n WBZ
1

WBZ

enk Q(enk

dk;

where Q(x) is the Dira step fun tion. Due to our nite omputer resour es this integral has to be evaluated using a dis rete
set of k-points[37:
1

WBZ

WBZ

! wk

(7.6)

Keeping the step fun tion we get a sum

wk

enk Q(enk

);

whi h onverges ex eedingly slow with the number of k-points in luded. This slow onvergen e speed arises only from the
fa t that the o upan ies jump form 1 to 0 at the Fermi-level. If a band is ompletely lled the integral an be al ulated
a urately using a low number of k-points (this is the ase for semi ondu tors and insulators).
For metals the tri k is now to repla e the step fun tion Q(enk ) by a (smooth) fun tion f (fenk g) resulting in a mu h
faster onvergen e speed without destroying the a ura y of the sum. Several methods have been proposed to solve this
dazzling problem.
7.4.1

Linear tetrahedron method

Within the linear tetrahedron method, the term enk is interpolated linearly between two k-points. Bloe hel [35 has re ently
revised the tetrahedron method to give effe tive weights f (fenk g) for ea h band and k-point. In addition Bloe hel was able
to derive a orre tion formula whi h removes the quadrati error inherent in the linear tetrahedron method (linear tetrahedron
method with Bloe hel orre tions). The linear tetrahedron is more or less fool proof and requires a minimal interferen e by
the user.
The main drawba k is that the Bloe hels method is not variational with respe t to the partial o upan ies if the orre tion
terms are in luded, therefore the al ulated for es might be wrong by a few per ent. If a urate for es are required we
re ommend a nite temperature method.

113

THEORETICAL BACKGROUND

Table 2: Typi al onvenient settings for sigma for different metals: Aluminium possesses an extremely simple DOS, Lithium
and Tellurium are also simple nearly free ele tron metals, therefore sigma might be large. For Copper sigma is restri ted by
the fa t that the d-band lies approximately 0.5 eV beneath the Fermi-level. Rhodium and Vanadium posses a fairly omplex
stru ture in the DOS at the Fermi-level, sigma must be small.
Aluminium
Lithium
Tellurium
Copper, Palladium
Vanadium
Rhodium
Potassium

7.4.2

Sigma (eV)
1:0
0.4
0.8
0.4
0.2
0.2
0.3

Finite temperature approa hes smearing methods

In this ase the step fun tion is simply repla ed by a smooth fun tion, for example the Fermi-Dira fun tion[33
f(

e
s

)=

1
:
exp( e s ) + 1

or a Gauss like fun tion[34

f(

e
s

)=

1
1 erf
2

e



(7.7)

is one used quite frequently in the ontext of solid state al ulations. Nevertheless, it turns out that the total energy is no
longer variational (or minimal) in this ase. It is ne essary to repla e the total energy by some generalized free energy
F

=E

k wksS f k
n

( n ):

The al ulated for es are now the derivatives of this free energy F (see se tion 7.5). In onjun tion with Fermi-Dira statisti s
the free energy might be interpreted as the free energy of the ele trons at some nite temperature s = kB T , but the physi al
signi an e remains un lear in the ase of Gaussian smearing. Despite this problem, it is possible to obtain an a urate
extrapolation for s ! 0 from results at nite s using the formula
1
(F + E ):
2
In this way we get a 'physi al' quantity from a nite temperature al ulation, and the Gaussian smearing method serves as
an mathemati al tool to obtain faster onvergen e with respe t to the number of k-points. For Al this method onverges even
faster than the linear tetrahedron method with Bloe hel orre tions.
E (s ! 0) = E0 =

7.4.3

Improved fun tional form for

method of Methfessel and Paxton

The method des ribed in the last se tion has two short omings:

The for es al ulated by VASP are a derivative of the free ele troni energy F (see se tion 7.5). Therefore the for es an
not be used to obtain the equilibrium groundstate, whi h orresponds to an energy-minimum of E (s ! 0). Nonetheless
the error in the for es is generally small and a eptable.

The parameter s must be hosen with great are. If s is too large the energy E (s ! 0) will onverge to the wrong value
even for an innite k-point mesh, if s is too small the onvergen e speed with the number of k-points will deteriorate.
An optimal hoi e for s for several ases is given in table 2. The only way to get a good s is by performing several
al ulations with different k-point meshes and different parameters for s.

These problems an be solved by adopting a slightly different fun tional form for f (fenk g). This is possible by expanding
the step fun tion in a omplete orthonormal set of fun tions (method of Methfessel and Paxton [36). The Gaussian fun tion

THEORETICAL BACKGROUND

114

is only the rst approximation (N=0) to the step fun tion, further su essive approximations (N=1,2,...) are easily obtained.
In similarity to the Gaussian method, the energy has to be repla ed by a generalized free energy fun tional
F

nk

=E

k sS( f nk ):

In ontrast to the Gaussian method the entropy term nk wk sS( fnk ) will be very small for reasonable values of s (for instan e
for the values given in table 2). The nk wk sS( fnk ) is a simple error estimation for the differen e between the free energy F
and the 'physi al' energy E (s ! 0). s an be in reased till this error estimation gets too large.
7.5

For es

Within the nite temperature LDA for es are dened as the derivative of the generalized free energy. This quantity an be
evaluated easily. The fun tional F depends on the wavefun tions f, the partial o upan ies f , and the positions of the ions
R. In this se tion we will shortly dis uss the variational properties of the free energy and we will explain why we al ulate
the for es as a derivative of the free energy. The formulas given are very symboli and we do not take into a ount any
onstraints on the o upation numbers or the wavefun tions. We denote the whole set of wavefun tions as f and the set of
partial o upan ies as f .
The ele troni groundstate is determined by the variational property of the free energy i.e.
0 = dF (f; f ; R)
for arbitrary variations of f and f . We an rewrite the right hand side of this equation as
F
F
df +
df:
f
f

For arbitrary variations this quantity is zero only if fF = 0 and Ff = 0, leading to a system of equations whi h determines f
and f at the ele troni groundstate. We dene the for es as derivatives of the free energy with respe t to the ioni positions
i.e.
for e =

dF (

f; f ; R)
dR

F f F f F
+
+
:
f R f R R

At the groundstate the rst two terms are zero and we an write
for e =

dF (

f; f ; R)
dR

F
R

i.e. we an keep f and f xed at their respe tive groundstate values and we have to al ulate the partial derivative of the free
energy with respe t to the ioni positions only. This is relatively easy task.
Previously we have mentioned that the only physi al quantity is the energy for s ! 0. It is in prin iple possible to evaluate
the derivatives of E(s ! 0) with respe t to the ioni oordinates but this is not easy and requires additional omputer time.
7.6

Volume vs. energy, volume relaxations, Pulay Stress

If you are doing energyvolume al ulations or ell shape and volume relaxations you must understand the Pulay stress, and
related problems.

The Pulay stress arises from the fa t that the plane wave basis set is not omplete with respe t to hanges of the volume.
Thus, unless absolute onvergen e with respe t to the basis set has been a hieved the diagonal omponents of the stress
tensor are in orre t. This error is often alled Pulay stress. The error is almost isotropi (i.e. the same for ea h diagonal
omponent), and for a nite basis set it tends to de rease volume ompared to fully onverged al ulations (or al ulations
with a onstant energy utoff).
The Pulay stress and related problems affe t the behavior of VASP and any plane wave ode in several ways: First it
evidently affe ts the stress tensor al ulated by VASP, i.e. the diagonal omponents of the stress tensor are in orre t, unless
the energy utoff is very large (ENMAX=1.3 *default is usually a safe setting to obtain a reliable stress tensor). In addition it
should be noted that all volume/ ell shape relaxation algorithms implemented in VASP work with a onstant basis set. In that
way all energy hanges are stri tly onsistent with the al ulated stress tensor, and this in turn results in an underestimation
of the equilibrium volume unless a large plane wave utoff is used. Keeping the basis set onstant during relaxations has
also some strange effe t on the basis set. Initially all G-ve tors within a sphere are in luded in the basis. If the ell shape
relaxation starts the dire t and re ipro al latti e ve tors hange. This means that although the number of re ipro al G-ve tors
in the basis is kept xed, the length of the G-ve tors hanges, hanging indire tly the energy utoff. Or to be more pre ise,

THEORETICAL BACKGROUND

115

the shape of utoff region be omes an elipsoide. Restarting VASP after a volume relaxation auses VASP to adopt a new
spheri al utoff sphere and thus the energy hanges dis ontinuously (see se tion 6.13).
One thing whi h is important to understand, is that problems due to the Pulay stress an often be negle ted if only volume
onserving relaxations are performed. This is be ause the Pulay stress is usually almost uniform and it therefore hanges
the diagonal elements of the stress tensor only by a ertain onstant amount (see below). In addition many al ulations have
shown that Pulay stress related problems an also be redu ed by performing al ulations at different volumes using the same
energy utoff for ea h al ulation (this is what VASP does by default, see se tion 6.13), and tting the nal energies to an
equation of state. This of ourse implies that the number of basis ve tors is different at ea h volume. But al ulations with
many plane wave odes have shown that su h al ulations give very reliable results for the latti e onstant and the bulk
modulus and other elasti properties even at relatively small energy utoffs. Constant energy ut-off al ulations are less
prone to errors ause by the basis set in ompleteness than onstant basis set al ulations. But it should be kept in mind that
volume hanges and ell shape hanges must be rather large in order to obtain reliable results from this method, be ause in
the limit of very small distortions the energy hanges obtained with this method are equivalent with that obtained from the
stress tensor and are therefore affe ted by the Pulay stress. Only volume hanges of the order of 5-10 % guarantee that the
errors introdu ed by the basis set in ompleteness are averaged out.
7.6.1

How to al ulate the Pulay stress

The Pulay stress shows only a weak dependen y on volume and the ioni onguration. It is mainly determined by the
omposition. The simplest way to estimate the Pulay stress is to relax the stru ture with a large basis-set (1.3  default utoff
is usually suf ient, or PREC=High in VASP.4.4). Then re-run VASP for the nal relaxed positions and ell parameters with
the default utoff or the desired utoff. Look for the line 'external pressure' in the OUTCAR le:
external pressure =

-100.29567 kB

The orresponding (negative) pressure gives a good estimation of the Pulay stress.
7.6.2

A urate bulk relaxations with internal parameters (one)

The general message is: whenever possible avoid volume relaxation with the default energy utoff. Either in rease the basis set
by setting ENCUT manually in the INCAR le, or use method two suggested below, whi h avoids doing volume relaxations
at all. If volume relaxations are the only possible and feasible option please use the following step by step pro edure (whi h
minimizes errors to a minimum):
1. Relax from starting stru ture (ISMEAR should be 0 or 1, see se tion 6.37).
2. Start a se ond relaxation from previous CONTCAR le (re-relaxation).
3. As a nal step perform one more energy al ulation with the tetrahedron method swit hed on (i.e. ISMEAR=-5), to
get very a urate and unambiguous energies (no relaxation for the nal run). The nal al ulation should be done with
PREC=High, to get very a urate energies.
A few things should be remarked here: Never take the energy obtained at the end of a relaxation run, if you allow for ell
shape relaxations (the nal basis set might not be isotropi ). Instead perform one additional stati run at the end.
The relaxation will give a stru ture whi h is orre t to rst order, the nal error in the energy of step 3 is of se ond order
(with respe t to the stru tural errors). If you take the energy dire tly from the relaxation run, errors are usually signi antly
larger. Another important point is that the most a urate results for the relaxation will be obtained if the starting ell parameters are very lose to the nal ell parameters. If different runs yield different results, then the run whi h started from the
onguration whi h was losest to the relaxed stru ture, is the most reliable one.
We strongly re ommend to do any volume (and to lesser extend ell shape) relaxation with an in reased basis set. ENCUT=1.3  default utoff is reasonable a urate in most ases. PREC=High does also in rease the energy utoff by a fa tor
1.25. At an in reased utoff the Pulay stress orre tion are usually not required.
However, if the default utoff is used for the relaxation, the PSTRESS line should be set in the INCAR le: Evaluate the
Pulay stress along the guidelines given in the previous se tion and add an input-line to the INCAR le whi h reads (usually
a negative number):
PST RESS = Pulay stress

From now on all STRESS output of VASP is orre ted by simply subtra ting PSTRESS. In addition, all volume relaxations
will take PSTRESS into a ount (see se . 6.24). Again this te hnique (PSTRESS line in the INCAR le) is not really re ommended. However one is often saved by the fa t that rst order stru tural errors will only ause a se ond order error in the
energy (at least if the pro edure outlined above is used).

THE MOST IMPORTANT PARAMETERS, SOURCE OF ERRORS

7.6.3

116

A urate bulk relaxations with internal parameters (two)

It is possible to avoid volume relaxation in many ases: The method we have used quite often in the past, is to relax the
stru ture ( ell shape and internal parameters) for a set of xed volumes (ISIF=4). The nal equilibrium volume and the
groundstate energy an be obtained by a t to an equation of state. The reason why this method is better than volume
relaxation is that the Pulay stress is almost isotropi , and thus adds only a onstant value to the diagonal elements of the stress
tensor. Therefore, the relaxation for a xed volume will give an almost orre t stru ture.
The outline for su h a al ulation is almost the same as in the previous se tion. But in this ase, one has to do the
al ulations for a set of xed volumes. At rst sight this seems to be mu h more expensive than method number one (outlined
in the previous se tion). But in many ases the additional osts are only small, be ause the internal parameters do not hange
very mu h from volume to volume.
1. Sele t one volume and relax from starting stru ture keeping the volume xed (ISIF=4 see se . 6.23; ISMEAR=0 or 1,
see se tion 6.37).
2. Start a se ond relaxation from previous CONTCAR le (if the initial ell shape was reasonable this step an be skipped,
if the ell shape is kept xed, you never have run VASP twi e).
3. As a nal step perform one more energy al ulation with the tetrahedron method swit hed on (ISMEAR=-5), to get
very a urate unambiguous energies (no relaxation for the nal run).
The method has also other advantages, for instan e the bulk modulus is readily available. We have found in the past that
this method an be used safely with the default utoff. (see also se tion 9.2).
7.6.4

FAQ: Why is my energy vs. volume plot jagged

This is a very ommon questions from people who start to do al ulations with plane wave odes. There are two reasons why
the energy vs. volume plot looks jagged:
1. Basis set in ompleteness. The basis set is dis rete and in omplete, and when the volume hanges, additional plane
waves are added. That auses small dis ontinuous hanges in the energy.
Solutions:
 use a larger plane wave utoff:

This is usually the preferred and heapest solution.

 use more k-points :
This solves the problem, be ause the riterion for in luding a plane wave in the basis set is:
jG + kj < G ut :

That means, at ea h k-point a different basis set is used, and additional plane waves are added at ea h k-point at
different volumes. In turn, the energy vs. volume urve be omes smoother.
2. However the most probable reason for the jagged E(V) urve is another one: For PREC=High the FFT grids are hosen
so that Hjf > is exa tly evaluated. For PREC=Med the FFT grids are set to 3/4 of the value that is in prin iple required
for an exa t evaluation of Hjf >. This introdu es small errors, be ause when the volume hanges the FFT grids do
hange dis ontinuously. In other words, at ea h volume a different FFT-grid is used, ausing the energy to jump dis ontinuously.
Solutions:
 Set your FFT grids manually. Choose that one that is used per default for the largest volume
 use PREC=High. In the new version (starting from VASP.4.4.3) this also in reases the plane wave utoff by 30
%. If this is undesirable, the plane wave utoff an be xed manually by spe ifying ENMAX=... in the INCAR le
8

The most important parameters, sour e of errors

In the last two se tions all input parameters were explained, nevertheless it is not easy to set all parameters orre tly. In this
se tion we will try to on entrate on those parameters whi h are most important.

THE MOST IMPORTANT PARAMETERS, SOURCE OF ERRORS

8.1

117

Number of bands NBANDS

One should hose NBANDS so that a onsiderable number of empty bands is in luded in the al ulation. As a minimum we
require one empty band. VASP will give a warning, if this is not the ase.
NBANDS is also important from a te hni al point of view: In iterative matrix-diagonalization s hemes eigenve tors lose
to the top of the al ulated number of ve tors onverge mu h slower than the lowest eigenve tors. This might result in a
signi ant performan e loss if not enough empty bands are in luded in the al ulation. Therefore we re ommend to set
NBANDS to NELECT/2 + NIONS/2, this is also the default setting of the makeparam utility and of VASP.4.X. This setting is
safe in most ases. In some ases, it is also possible to de rease the number of additional bands to NIONS/4 for large systems
without performan e loss, but on the other hand transition metals do require a mu h larger number of empty bands (up to
2*NIONS).
To he k this parameter perform several al ulations for a xed potential (ICHARG=12) with an in reasing number of
bands (e.g. starting from NELECT/2 + NIONS/2). An a ura y of 10 6 should be obtained in 10-15 iterations. Mind that the
RMM-DIIS s heme (IALGO=48) is more sensible to the number of bands than the default CG algorithm (IALGO=8).
8.2

High quality quantitative versus qualitative al ulations

Before going into further details, we want to distinguish between high quality quantitative (PREC should be high) and
qualitative al ulations (PREC an be medium or even low).

A high quality al ulation is ne essary if very small energy-differen es (<10 meV) between two ompeting phases,
whi h an not be des ribed with the same super ell, have to be al ulated.

The term same super ell orresponds here to ells ontaining the same number of atoms and no dramati hanges in
the ell-geometry (i.e. latti e ve tors should be almost the same for both ells). For the al ulation of energy-differen es
between two ompeting bulk-phases it is in many ases impossible to nd a super ell, whi h meets this riterion. If one
wants to al ulate small energy-differen es it is ne essary to onverge with respe t to all parameters (k-points, FFT-meshes,
and sometimes energy ut-off). In most ases these three parameters are independent, so that onvergen e an be he ked
independently.
For surfa es, things are quite ompli ated. The al ulation of the surfa e energy is learly a high quality quantitative
al ulation. In this ase you have to subtra t from the energy of the slab the energy of the bulk phase. Both energies must
be al ulated with high a ura y. If the slab ontains 20 atoms, an error of 5 meV per bulk atom will result in an error of
100 meV per surfa e atom. The situation is not as bad if one is interested in the adsorption energy of mole ules. In this ase
a urate results (with errors of a few meV) an be obtained with PREC=med, if the referen e energy of the slab, and the
referen e energy of the adsorbate are al ulated in the same super ell as that one used to des ribe adsorbate and slab together.
Ab initio mole ular dynami s learly do not fall into the high quality ategory be ause the ell shape and the number of
atoms remains onstant during the al ulation, and most ab initio MD's an be done with PREC=Low. We will give some
ex eption to this general rule when the inuen e of the k-point mesh is dis ussed.
8.3

What kind of te hni al errors do exist, overview

Te hni al errors fall into four ategories

Errors due to k-points sampling. This will be dis ussed in se tion 8.6. Mind that the errors due to the k-points mesh
are not transferable i.e. a 9  9  9 k-points grid leads to a ompletely different error for f , b and s . It is therefore
absolutely essential to be very areful with respe t to the k-points sampling.

Errors due to the ut-off ENCUT. This error is highly transferable, i.e. the default utoff ENCUT (read from the
POTCAR le) is in most ases safe, and one an expe t that energy differen es will be a urate within a few meV (see
se tion 8.4). An ex eption is the stress tensor whi h onverges notoriously slow with respe t to the size of the plane
wave basis set (see se tion 7.6).

Wrap around errors (see se tion algo-wrap). These errors are due to an insuf ient FFT mesh and they are not as well
behaved as the errors due to the energy utoff (see se tion 8.4). But on e again, if one uses the default utoff (read
from the POTCAR le) the wrap around errors are usually very small (a few meV per atom) even if the FFT mesh is
not suf ient. The reason is that the default utoffs in VASP are rather large, and therefore the harge density and the
potentials ontain only small omponents in the region where the wrap around error o urs.

Errors due to the real spa e proje tion. Real spa e proje tion always introdu es additional (small) errors. These errors are also quite well behaved i.e. if one uses the same real spa e proje tion operators all the time, the errors are
almost onstants. Anyway, one should try to avoid the evaluation of energy differen es between al ulations with
LREAL=.FALSE. and LREAL=On/.TRUE (see se tion 6.38). Mind that for LREAL=On (the re ommended setting)

THE MOST IMPORTANT PARAMETERS, SOURCE OF ERRORS

118

the real spa e operators are optimized by VASP a ording to ENCUT and PREC and ROPT i.e. one gets different real
spa e proje tion operators if ENCUT or PREC is hanged (see se tion 6.38).
In on lusion, to minimize errors one should use the same setting for ENCUT, ENAUG, PREC, LREAL and ROPT throughout
all al ulations, and these ags should be spe ied expli itly in the INCAR le. In addition it is also preferable to use the
same super ell for all al ulations whenever possible.
8.4

Energy ut-off ENCUT, and FFT-mesh

In general, the energy- ut-off must be hosen a ording to the pseudopotential. All POTCAR les ontain a default energy
utoff. Use this energy ut-off but please also perform some bulk al ulations with different energy ut-off to nd out
whether the re ommended setting is orre t. The ut-off whi h is spe ied in the POTCAR le will usually result in an error
in the ohesive energy whi h is less than 10 meV.
You should be aware of the differen e between absolute and relative onvergen e. The absolute onvergen e with respe t
to the energy ut-off ENCUT is the onvergen e speed of the total energy, whereas relative onvergen e is the onvergen e
speed of energy differen es between different phases (e.g. energy of f minus energy of b stru ture). Energy differen es
onverge mu h faster than the total energy. This is espe ially true if both situations are rather similar (e.g. h p f ). In this
ase the error due to the nite ut-off is 'transferable' from one situation to the other situation. If two ongurations differ
strongly from ea h other (different distribution of s p and d ele trons, different hybridization) absolute onvergen e gets more
and more riti al.
There are some rules of thumb, whi h you should he k whenever making a al ulation: For bulk materials the number of
plane waves per atom should be between 50-100. A smaller basis set might result in serious errors. A larger basis set is rarely
ne essary, and is a hint for a badly optimized pseudopotential. If a large va uum is in luded the number of plane waves will
be larger (i.e. 50% of your super ell va uum number of plane waves in reases by a fa tor of 2).
More problemati than ENCUT is the hoi e of the FFT-mesh, be ause this error is not easily transferable from one
h2 2
situation to the next. For an exa t al ulation the FFT-mesh must ontain all wave ve tors up to 2G ut if E ut = 2m
G ut , E ut
being the used energy- ut-off. In reasing the FFT-mesh from this value does not hange the results, ex ept for a possibly very
small hange due to the hanged ex hange- orrelation potential. The reasons for this behavior are explained in se tion 7.2.
Nevertheless it is not always possible and ne essary to use su h a large FFT-mesh. In general only 'high quality' al ulations (as dened in the previous se tion) require a mesh whi h avoids all wrap around errors. For most al ulations and in
parti ular for the supplied pseudopotentials with the default utoff it is suf ient to set NGX,NGY and NGZ to 3=4 of the
required values (set PREC=Medium or PREC=Low in the INCAR le before running the makeparam utility or VASP.4.X).
The values whi h stri tly avoid any wrap-around errors are also written to the OUTCAR le:

WARNING: wrap around error must be expe ted

set NGX to 22
WARNING: wrap around error must be expe ted
set NGY to 22
WARNING: wrap around error must be expe ted
set NGZ to 22

Just sear h for the string 'wrap'. As a rule of thumb the 3=4 will result in FFT-mesh, whi h ontain approximately 8x8x8=256
FFT-points per atom (assuming that there is no va uum).
One hint, that the FFT mesh is suf ient, is given by the lines
soft harge-density along
0
1
2
x
32.0000 -.7711 1.9743
y
32.0000 6.7863 .0205
z
32.0000 -.7057 -.7680

one line
3
4
5
6
7
8
.0141 .3397 -.0569 -.0162 -.0006 .0000
.2353 .1237 -.1729 -.0269 -.0006 .0000
-.0557 .1610 -.2262 -.0042 -.0069 .0000

also written to the le OUTCAR (sear h for the string 'along'). These lines ontain the harge density in re ipro al spa e at
the positions

G = 2p x g x
m

( )

G = 2p y g y
m

( )

G = 2p z g z
m

( )

The last number will always be 0 (it is set expli itly by VASP), but as a rule of thumb the previous value divided by the total
number of ele trons should be smaller than 10 4 . To be more pre ise: Be ause of the wrap-around errors, ertain parts of the

119

THE MOST IMPORTANT PARAMETERS, SOURCE OF ERRORS

harge density are wrapped to the other side of the grid, and the size of the wrapped harge density divided by the number
of ele trons should be less than 10 3 10 4 .
Another important hint that the wrap around errors are too large is given by the for es. If there is a onsiderable drift
in the for es, in rease the FFT-mesh. Sear h for the string 'total drift' in the OUTCAR le, it is lo ated beneath the line
TOTAL-FORCE:
total drift:

-.00273

-.01048

.03856

The drift should denitely not ex eed the magnitude of the for es, in general it should be smaller than the size of the for es
you are interested in (usually 0.1 eV/A ).
For the representation of the augmentation harges a se ond more a urate FFT-mesh is used. Generally the time spent
for the al ulation on this mesh is relatively small, therefore there is no need to worry too mu h about the size of the mesh,
and relying on the defaults of the makeparam utility is in most ases safe. In some rare ases like Cu, Fe pv with extremely
'hard' augmentation harges, it might be ne essary to in rease NGXF in omparison to the default setting. This an be done
either by hand (setting NGXF in the param.in le) or by giving a value for ENAUG in the INCAR le 6.9.
As for the soft part of the harge density the total harge density (whi h is the sum of augmentation harges and soft part)
is also written to the le OUTCAR:
total harge-density along one line
0
1
2
3
4
5
6
7
8
x
32.0000 -.7711 1.9743 .0141 .3397 -.0569 -.0162 -.0006 .0000
y
32.0000 6.7863 .0205 .2353 .1237 -.1729 -.0269 -.0006 .0000
z
32.0000 -.7057 -.7680 -.0557 .1610 -.2262 -.0042 -.0069 .0000

The same riterion whi h holds for the soft part should hold for the total harge density. If the se ond mesh is too small the
for es might also be wrong (leading to a 'total drift' in the for es).
Mind: The se ond mesh is only used in onjun tion with US-pseudopotentials. For norm onserving pseudopotentials neither
the harge density nor the lo al potentials are set on the ne mesh. In this ase set NG(X,Y,Z)F to NGX,Y,Z or simply to 1.
Both settings result in the same storage allo ation.
Mind: If very hard non-linear/partial ore orre tions are in luded the onvergen e of the ex hange- orrelation potential with
respe t to the FFT grid might ause problems. All supplied pseudopotentials have been tested in this respe t and are safe.
8.5

When to set ENCUT (and ENAUG) by hand

In most ases on e an safely use the default values for ENCUT and ENAUG, whi h are read from the POTCAR le. But
there are some ases where this an results in small, easily avoidable ina ura ies.
For instan e, if you are interested in the energy differen e between bulk phases with different ompositions (i.e. Co
CoSi Si). In this ase the default ENCUT will be different for the al ulations of pure Co and pure Si, but it is preferable
to use the same utoff for all al ulations. In this ase determine the maximal ENCUT and ENAUG from the POTCAR les
and use this value for all al ulations.
Another example is the al ulation of adsorption energies of mole ules on surfa es. To minimize (for instan e) nontransferable wrap errors one should al ulate the energy of an isolated mole ule, of the surfa e only, and of the adsorbate/surfa e omplex in the same super ell, using the same utoff. This usually requires to x ENCUT and ENAUG by hand
in the INCAR le. If one also wants to use real spa e optimization (LREAL=On), it is re ommended to use LREAL=On for
all three al ulations as well (the ROPT ag should also be similar for all al ulations, se tion 6.38).
8.6

Number of k-points, and method for smearing

Read and understand se tion 7.4 before reading this se tion.

The number of k-points ne essary for a al ulation depends riti ally on the ne essary pre ision and on the fa t whether
the system is metalli . Metalli systems require an order of magnitude more k-points than semi ondu ting and insulating
systems. The number of k-points also depends on the smearing method in use; not all methods onverge with similar speed.
In addition the error is not transferable at all i.e. a 9  9  9 leads to a ompletely different error for f , b and s . Therefore
absolute onvergen e with respe t to the number of k-points is ne essary. The only ex eption are ommensurable super ells.
If it is possible to use the same super ell for two al ulations it is denitely a good idea to use the same k-point set for both
al ulations.
k-point mesh and smearing are losely onne ted. We repeat here the guidelines for ISMEAR already given in se tion
6.37:

For semi ondu tors or insulators always use tetrahedron method (ISMEAR=-5), if the ell is too large to use tetrahedron
method use ISMEAR=0.

EXAMPLES




120

For relaxations in metals always use ISMEAR=1 and an appropriated SIGMA value (so that the entropy term is less
than 1 meV per atom). Mind: Avoid to use ISMEAR>0 for semi ondu tors and insulators, it might result in problems.
For the DOS and very a urate total energy al ulations (no relaxation in metals) use the tetrahedron method
(ISMEAR=-5).

On e again, if possible we re ommend the tetrahedron method with Blo hl orre tions (ISMEAR=-5), this method is fool
proof and does not require any empiri al parameters like the other methods. Espe ially for bulk materials we were able to get
highly a urate results using this method.
Even with this s heme the number of k-points remains relatively large. For insulators 100 k-points/per atom in the full
Brillouin zone are generally suf ient to redu e the energy error to less than 10 meV. Metals require approximately 1000
k-points/per atom for the same a ura y. For problemati ases (transition metals with a steep DOS at the Fermi-level) it
might be ne essary to in rease the number of k-points up to 5000/per atom, whi h usually redu es the error to less than 1
meV per atom.
Mind: The number of k-points in the irredu ible part of the Brillouin zone (IRBZ) might be mu h smaller. For f /b and
s a 11  11  11 ontaining 1331 k-points is redu ed to 56 k-points in the IRBZ. This is a relatively modest value ompared
with the values used in onjun tion with LMTO pa kages using linear tetrahedron method.
Not in all ases it is possible to use the tetrahedron method, for instan e if the number of k-points falls beneath 3, or if a urate for es are required. In this ase use the method of Methfessel-Paxton with N=1 for metals and N=0 for semi ondu tors.
SIGMA should be as large as possible, but the differen e between the free energy and the total energy (i.e. the term
entropy T*S

in the OUTCAR le) must be small (i.e. < 1-2 meV/per atom). In this ase the free energy and the energy one is really
interested in E (s ! 0) are almost the same. The for es are also onsistent with E (s ! 0).
Mind: A good he k whether the entropy term auses any problems is to ompare the entropy term for different situations.
The entropy must be the same for all situations. One has a problem if the entropy is 100 meV per atom at the surfa e but
10 meV per atom for the bulk.
Comparing different k-points meshes:

It is ne essary to be areful omparing different k-point meshes. Not always does the number of k-points in the IRBZ
in rease ontinuously with the mesh-size. This is for instan e the ase for f , where even grids entered not at the G-point
(e.g. Monkhorst Pa k 8  8  8 ! 60) result in a larger number of k-points than odd divisions (e.g. 9  9  9 ! 35). In fa t
the differen e an be tra ed ba k to whether or whether not the G-point is in luded in the resulting k-point mesh. Meshes
entered at G (option 'G' in KPOINTS le or odd divisions, see Se . 5.5.3) behave different than meshes without G (option
'M' in the KPOINTS le and even divisions). The pre ision of the mesh is usually dire tly proportional to the number of
k-points in the IRBZ, but not to the number of divisions. Some ambiguities an be avoided if even meshes (not entered at G)
are not ompared with odd meshes (meshes entered at G).
Some other onsiderations:

It is re ommended to use even meshes (e.g. 8  8  8) for up to n = 8. From there on odd meshes are more ef ient (e.g.
11  11  11). However we have already stressed that the number of divisions is often totally unrelated to the total number
of k-points and to the pre ision of the grid. Therefore a 8  8  8 might be more a urate then a 9  9  9 grid. For f a
8  8  8 grid is approximately as pre ise as a 8  8  8 mesh. Finally, for hexagonal ells the mesh should be shifted so that
the G point is always in luded i.e. a KPOINTS le
automati mesh
0
Gamma
8 8 6
0. 0. 0.

is mu h more ef ient than a KPOINTS le with Gamma repla ed by Monkhorst (see also Ref. 5.5.3).

9 Examples
9.1

Simple bulk al ulations

Bulk al ulations are the easiest al ulations whi h an be performed using VASP.

About whi h les do you have to worry:

121

EXAMPLES

param.in
INCAR
POSCAR
POTCAR
KPOINTS

A minimal INCAR le is strongly en ouraged: the smaller the INCAR le the smaller the number of possible errors. In
general the INCAR le might look like:
SYSTEM = Pd: f
Ele troni minimisation
ENCUT = 200.00 eV ! energy ut-off for the al ulation (optional)
ENAUG = 350.00 eV ! energy ut-off for the augmentation harges
DOS related values
ISMEAR =
-5;

! tetrahedron method with Bloe hel orre tions

For bulk al ulation without internal degrees of freedom we re ommend the tetrahedron method with Bloe hel orre tions.
The method onverges rapidly with the number of k-points and requires only minimal interferen e of the user. It is a good
pra ti e to spe ify the energy utoffs (ENCUT and ENAUG) manually in the INCAR le, but please always he k the POTCAR le (grep ENMAX POTCAR and grep EAUG POTCAR, the maximal ENMAX orresponds to ENCUT, and the maximal
EAUG to ENAUG).
VASP.3.2 only:
If your ell ontains only one atomi spe ies the param.in le will be similar to (use the makeparam utility to reate this le, before running
makeparam be sure that you POSCAR le orresponds to the most expanded volume):

C-----General parameters always needed ...

PARAMETER(NGX=12,NGY=12,NGZ=12,NGXF=16,NGYF=16,NGZF=16)
PARAMETER(NTYPD=1,NIOND=1,NBANDS=10,NKDIM=200)
PARAMETER(NRPLWV=257,NPLINI=10)
PARAMETER(NRPLWL=1,NBLK=16,MCPU=1)
C-----Parameter for non-lo al ontribution
PARAMETER(LDIM=8,LMDIM=18,LDIM2=LDIM*(LDIM+1)/2,LMYDIM=10)
PARAMETER(IRECIP=1,IRMAX=1000,IRDMAX= 10000)

The NGX,Y,Z setting given above will be suf ient even for relatively a urate al ulations, the augmentation part (NGXF...) will be also
suf ient in most ases. With this le it is possible to use re ipro al and the real spa e proje tors (for reasons of ef ien y only re ipro al
proje tors should be used for su h a small ell).

The KPOINTS le might have the following ontents:

Monkhorst Pa k
0
Monkhorst Pa k
11 11 11
0 0 0

The number of k-points and therefore the mesh-size depends on the ne essary pre ision. In most ases, a 11  11  11 mesh
(leading to a mesh ontaining approximately 60 points) is suf ient to onverge the energy to within 10 meV (see also se tion
8.6), and might be used as some kind of default for bulk al ulations. If the system is semi ondu ting, you an often redu e
the grid to 4  4  4 (also read se tion 8.6). For very a urate al ulations (energy differen es 1 meV), it might be ne essary to
in rease the number of k-points ontinuously, and to he k when the band-stru ture energy is onverged (for most transition
metals a mesh of 15  15  15 is suf ient).
A typi al task performed for bulk materials is the al ulation of the equilibrium volume. Unless absolute onvergen e
with respe t to the basis set is a hieved, volume relaxation's using the stress tensor are not re ommended and al ulations
with a onstant energy ut-off (CEC) are onsidered to be preferable to al ulations with a onstant basis set (CBS) (see
se tion 7.6). Due to the same reason you should not try to obtain the equilibrium volume from al ulations whi h differ in the
latti e onstant by a few hundreds of an Angstrom. These al ulations tend to be CBS al ulation and not a CEC al ulation
(for a very small hange in the latti e onstant the basis set will remain un hanged). It is preferable to t the energy over a
ertain energy range to a equation of states. A simple loop over different bulk parameters might be done using a UNIX shell
s ript:

122

EXAMPLES

rm WAVECAR
for i in 3.7 3.8 3.9 4.0 4.1
do
at >POSCAR <<!
f :
$i
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1
artesian
0 0 0
!
e ho "a= $i" ; vasp
E=`tail -1 OSZICAR` ; e ho $i $E >>SUMMARY.f
done
at SUMMARY.f

After a run the le SUMMARY.f ontains the energy for different latti e parameters. The total energy an be tted to some
equation of states to obtain the equilibrium volume, the bulk-modulus and so on. Using the s ript and the parameter les
given above a simple energy-volume al ulation is possible.
Exer ise 1: Perform a simple al ulation using the INCAR le given above. Read the OUTCAR-le arefully. Somewhere
in the OUTCAR le a set of parameters is written beginning with the line
SYSTEM = Pd: f

These lines give a omplete parameter setting for the job and might be ut from the OUTCAR le and used as a new INCAR
le. Go through the lines and gure out, what ea h parameter means. Using the INCAR and the bat h le given above, what
is the default setting of ISTART for the rst and for all following runs? Is this a onvenient setting ( onstant energy ut-off
onstant basis set) ?
Exer ise 2: In rease the number of KPOINTS till the total energy is onverged to 10 meV. Start with a 5  5  5 k-points
mesh. Is the equilibrium volume still orre t for the 5  5  5 k-points mesh? Repeat the al ulation for a different smearing
(ISMEAR=1). Whi h hoi e is reasonable for SIGMA?
Exer ise 3: Cal ulate the equilibrium latti e onstant for different bulk phases (e.g. f , s , b ) and for different ut-offs
ENCUT. The energy differen es between different bulk phases (e.g. dE = Ef Eb ) will onverge rapidly with the ut-off.
Exer ise 4: Cal ulate the Pulay stress for a spe i energy ut-off. Then relax the onguration by setting the Pulay stress
expli itly (see se tion 7.6). Su h a al ulation requires to set the following parameters in the INCAR le:
NSW
ISIF
IBRION
POT IM

=
=
=
=

number of ioni steps

what to relax
whi h method to use for the relaxation
size of trial step for ions

Use the onjugate-gradient algorithm.

9.2

Bulk al ulations with internal parameters

Please read se tion 7.6 and 7.6.2.

A little bit more omplex are bulk al ulations with internal degrees of freedom. The non ideal h p phase (i.e. /a not
ideal) is a simple example for this ase. The avoid problems o urring due to Pulay stress it is the safest to relax at onstant
volume. Add the line
NSW
= 5
IBRION = 2
ISIF = 4
optional parameters not required
POTIM = size of trial step for ions (try the default 1.0)

to the INCAR le and use a UNIX bat h le to al ulate the equilibrium ell shape for different volumes. The bat h le might
look similar to

EXAMPLES

123

rm WAVECAR
for i in 3.7 3.8 3.9 4.0 4.1
do
at >POSCAR <<!
C: h p
$i
1.00000
0.00000000000000
0.00000
-0.50000
0.86602540378444
0.00000
0.00000
0.00000000000000
1.63299
2
dire t
0.00000000000000
0.00000000000000
0.000000
0.33333333333333
0.66666666666667
0.500000
!
e ho "a= $i" ; vamp
E=`tail -1 OSZICAR` ; e ho $i $E >>SUMMARY.h p
done
at SUMMARY.f
Exer ise 5: If you want to relax the volume as well, always use a large utoff. Usually 1.3 times the default utoff is
suf ient. Re reate the param.in le with the makeparam utility program. Che k the ISIF parameter and set it orre tly. Start
an relaxation allowin all degrees of freedom to relax simultaneously.
9.3

A urate DOS and Band-stru ture al ulations

Cal ulating a DOS an be done in two ways: The simple one is to perform a stati (NSW=0, IBRION=-1) self onsistent
al ulation and to take the DOSCAR le from this al ulation. The DOSCAR le an be visualized with
> drawdos

a simple FORTRAN program, whi h requires erlgraph routines. Mind that VASP an al ulate partial DOS. Partial DOS are
very powerful for the analysis of the ele troni DOS (see se tion 6.32).
The simple approa h dis ussed above is not appli able in all ases: A high quality DOS requires usually very ne kmeshes. You should think at least in orders of 16x16x16 meshes for small ells and even for large ells you might need
something like 6x6x6- or 8x8x8-meshes. For larger ells it is often only possible to do al ulations for one or two k-points
(due to restri tions in entral memory). This problem also o urs for band-stru ture al ulations. In this ase one is interested
in the band-stru ture along ertain lines in the BZ and for ea h line a division into approximately 10 k-points is required
to get a dense pa king of data points allowing visualization routines a smooth and realisti interpolation between these data
points.
The usual way, to do DOS or band-stru ture al ulations in this ase is the following: the harge density and the effe tive
potential onverge rapidly with in reasing number of k-points. So, as a rst step one generates a high quality harge density
using a few k-points in a stati self onsistent run. The next step is to perform a non-self onsistent al ulation using the
CHGCAR le from this self onsistent run (i.e. ICHARG is set to 11, see se tion 6.14) . Mind, this is the only way to al ulate
the band stru ture, be ause for band-stru ture al ulations the supplied k-points form usually no regular three-dimensional
grid and therefore a self onsistent al ulation gives pure nonsense !
For ICHARG=11, all k-points an be treated independently, there is no oupling between them, be ause the harge density
and the potential are kept xed. Therefore there is also no need to treat the k-points within one single run simultaneously. Just
split the job into runs in luding only one single k-point and merge the results for the individual k-points into one single data
le. For people being not so familiar with the output formats of the various les this pro edure ould produ e some heada he.
Therefore we provide some tools for doing this (a Bourne-shell s ript for UNIX systems and a set of FORTRAN programs)
and in the following a short des ription how to use these utilities is given:
The rst step is to provide a KPOINTS le in the entering all k-point oordinates expli itly-format. If you want to
al ulate a DOS this le must also ontain onne tion lists for tetrahedra (the tetrahedron method is the only probably the
most usefull approa h to al ulate a DOS be ause it is parameter-free). To generate su h a le you an use the utility
> kpoints

or
> vamp .

EXAMPLES

124

Both programs read the POSCAR and KPOINTS le and generate a le IBZKPT whi h an be opied to KPOINTS. Having
set up POSCAR and INCAR orre tly use a shell-s ript alled
> rundos.

The rundos s ript is also also useful for band-stru tures the last step whi h is the al ulation of the DOS fails in this ase,
but when you have rea hed this point all required a tions have been performed orre tly and all ne essary les have been
reated. For band-stru ture al ulation the utility
> toband

an help to reate a set of k-points along ertain dire tions of the IRBZ.
The s ript rundos alls rst a utility alled splitk whi h splits the original KPOINTS le into many KPOINTS-les
ea h with a single k-point. Then a loop over these k-point les is done and the EIGENVAL- and (if proje tion was swit hed
on) PROCAR-les are saved. The individual EIGENVAL- and PROCAR-les are then merged together by tools alled
mergeeig and mergepro. After this the original KPOINTS-le et . is restored and all temporary EIGENVAL-, PROCARand KPOINTS-les are erased. To get the DOS, nally some utility alled
> getdos

is alled generating a DOSCAR-le a ording to the data found on PROCAR or EIGENVAL. (This tool an always be used
if valid EIGENVAL, KPOINTS, INCAR and PROCAR-les exist.)
The obtained data an be visualized with the FORTRAN programs
> drawband
> drawdos .

There are also some MATHEMATICA utilities to draw band-stru ture data (though they are not yet very user-friendly be ause
many things have to be ustomized by hand for ea h individual ase). For drawing band-stru tures of lo alized surfa e states
there exists a tool alled sbands to nd out bands with a ertain degree of lo alization at some atom(s) and generating an
output le SBAND whi h an be used dire tly as input for the MATHEMATICA tool sband.m. Furthermore there exists a
tool alled bbands whi h tries to nd minima and maxima of the eigenvalues for all k-points with distin t x-/y- oordinates
but different z- oordinates. It reates a le BBAND whi h an be used as input for the MATHEMATICA tool bband.m
whi h draws allowed energy regions for the bulk band stru ture (by shading allowed ranges).
9.4

Atoms

About whi h les do you have to worry:

INCAR
POSCAR
POTCAR
KPOINTS

Before using a pseudopotential intensively, it is not only required to test it for various bulk phases, but the pseudopotential
should also reprodu e exa tly the eigenvalues and the total energy of the free atom for whi h it was reated. If the energy
utoff and the ell size are suf ient, the agreement between the atomi referen e al ulation (EATOM in the POTCAR
le) and a al ulation using VASP is normally better than 1 meV (but errors an be 10 meV for some transition metals). In
most ases, al ulations for an atom are relatively fast and unproblemati . For the al ulation the G should be used i.e. the
KPOINTS le should have the following ontents:
Monkhorst Pa k
0
Monkhorst Pa k
1 1 1
0 0 0

A simple ubi ell is usually re ommended; the size of the ell depends on the element in question. Some values for
reliable results are ompiled in Tab. 3. These ells are also large enough to perform al ulations on dimers, explained in the
next se tion. The POSCAR le is similar to:

125

EXAMPLES

Table 3: Typi al onvenient settings for the ell size for the al ulation of atoms and dimers are (reoughly 4-5 times the dimer
length):
Lithium
Aluminium
Potassium
Copper, Rhodium, Palladium ...
Nitrogen
C

atom
1

ell size
13 A
12 A
14 A
10 A
7 A
8 A

10.00000
.00000
.00000
.00000 10.00000
.00000
.00000
.00000 10.00000

1
art
0
0

The INCAR le an be very simple

SYSTEM = Pd: atom
Ele troni minimization
ENCUT = 200.00 eV energy ut-off for the al ulation (opt)
NELMDL = 5
make five delays till harge mixing
ISMEAR =

0; SIGMA=0.1

use smearing method

The only differen e to the bulk al ulation is that Gaussian smearing should be used. If the atomi orbitals are almost
degenerated, you might have to set SIGMA to a smaller value (but be areful very small values might degrade onvergen e
signi antly). For initial tests, SIGMA=0.1 eV is usually a good starting point.
Mind: Extra t the orre t value for the energy, it is not F = E + sS whi h ontains a meaningless entropy term related to
a idential orbital degenera y, but the energy without entropy in the OUTCAR le.
In some rare ases, the real LDA/GGA groundstate might differ from the onguration for whi h the pseudopotential
was generated (most transition metals, see Se . 10), sin e the o upan ies have been set manually during the pseudopotential
generation. For Pd, for instan e, a s1 d 9 onguration was hosen to be the referen e onguration, whi h is not the LDA/GGA
groundstate of the atom. In this ase, it is ne essary to set the o upan ies for VASP manually in order to obtain the same
energy as the one found in the POTCAR le. This an be done in luding the following lines in the INCAR le: This an be
done in luding the following lines in the INCAR le:
LDIAG = .FALSE.
! keep ordering of eigenstates fixed
ISMEAR = -2
! keep o upan ies fixed
FERWE = 5*0.9 0.5 ! set the o upan ies manually

(5*0.9 is interpreted as 0.9 0.9 0.9 0.9 0.9). To determine the ordering of the eigenvalues it might be ne essary to perform a
al ulation with ICHARG=12 (i.e. xed atomi harge density). After a su essful atomi al ulation ompare the differen es
between the eigenvalues with those obtained by the pseudopotential generation program. Also he k the total energy, the
differen es should be smaller than 20 meV.
Here another example: If the energy of an atom with a parti ular onguration has to be al ulated, i.e. spin polarized
Fe with a valen e onguration of 3d6.2 4s1.8, the al ulation has to be performed in two step. First a non self onsistent
al ulation with the following INCAR must be performed:
ISPIN = 2
ICHARG = 12
MAGMOM = 4

! magnetization in Fe is 4

This rst step is required in order to determine a set of initial wavefun tions and the orbital ordering. In the OUTCAR le
one nds the following level ordering:

126

EXAMPLES

k-point 1 :
0.0000
band No. band energies
1
-5.0963
2
-5.0963
3
-5.0954
4
-5.0954
5
-5.0954
6
-4.6929
7
-0.7528
8
-0.7528

0.0000

0.0000

0.0000

0.0000

Spin omponent 2
k-point 1 :
0.0000
band No. band energies
1
-3.6296
2
-2.2968
3
-2.2968
4
-2.2889
5
-2.2889
6
-2.2889
7
-0.1247
8
-0.1247

In the spin up omponent, the 5 d states have lower energy than the s state, whereas in the down omponent, the s state has
lower energy than the d states. This ordering is important for supplying the o upan ies in the lines FERWE and FERDO in
the INCAR le in the se ond al ulation. For a spheri al atom, the nal al ulation is performed with the following INCAR
le:
ISTART = 1
! read in the WAVECAR file
ISPIN = 2
MAGMOM = 4
AMIX = 0.2 ; BMIX = 0.0001 ! re ommended mixing for magneti systems
LDIAG = .FALSE.
ISMEAR = -2
FERWE = 5*1 1*1
3*0
FERDO = 0.8 5*0.24 3*0

!
!
!
!
!

keep ordering of eigenstates fixed

(Loewdin subspa e rotation)
keep o upan ies fixed
d5 s1, 3 other orbitals zero o .
s0.8 d1.2 other orbitals zero o .

The determination of the spin-polarisation broken symmetry groundstate of atoms is dis ussed in the next se tion 9.5.
Mind: The size of the ell an be redu ed if one spe ial point is used instead of the G point, i.e. if the KPOINTS le has
the following ontents:
Monkhorst Pa k
0
Monkhorst Pa k
2 2 2
0 0 0

The reasons for this behavior are: Due to the nite size of the ell a band dispersion exists i.e. the atomi eigenvalues split
and form a band with nite width. To rst order the enter of the band lies exa tly at the position of the atomi eigenvalues.
At the G-point, however the eigenvalues at the bottom of the band are obtained. If the spe ial point (0.25,0.25,0.25) 2p=a is
used instead of the G-point, the energy of the enter of the band is obtained. Nevertheless we re ommend this setting only for
experts: in most ases the degenera y of the p- and d-orbitals is removed and only the mean value of the eigenvalues remains
physi ally signi ant. In this ases it is also ne essary to in rease SI GMA or to set the partial o upan ies by hand!
9.5

Determining the groundstate energ of atoms

The POTCAR le ontains information on the energy of the atom in the referen e onguration (i.e. the onguration for
whi h the PP was generated). Cohesive energies al ulated by vasp are with respe t to this onguration. The referen e

127

EXAMPLES

al ulation, however, did not allow for spin-polarisation or broken symmetry solution. To in lude these effe ts properly, it is
required to al ulate the lowest energy magneti groundstate using VASP.
Unfortunately onvergen e to the symmetry broken spin polarized groundstate an be relatively slow in VASP. The following INCAR le worked reasonably well for most elements:
ISYM = 0
ISPIN = 2
VOSKOWN = 1
ISMEAR = 0
SIGMA = 0.1
AMIX = 0.2
BMIX = 0.0001
NELM = 20
ICHARG = 1

!
!
!
!
!
!

no symmetry
allow for spin polarisation
this is important, in parti ular for GGA
Gaussian smearing, otherwise negative o upan ies
intermid. smearing width
mixing set manually

! 20 ele troni steps

Exe ute VASP twi e, onse utively with this input le to get onverged energies.
9.6

Dimers

Espe ially for riti al ases, dimers are ex ellent test systems. If a pseudopotential has passed dimer and bulk al ulations,
you an be quite ondent that the pseudopotential possesses ex ellent transferability. For the simulation of the dimer, one an
use the G point and displa e the se ond atom along the diagonal dire tion. Generally bonding length and vibrational frequen y
have to be al ulated. It is highly re ommended to perform these al ulations using the onstant velo ity mole ular dynami
mode (i.e. IBRION=0, SMASS=-2). This mode speeds up the al ulation be ause the wave fun tions are extrapolated and
predi ted using information of previous steps. Your INCAR le must ontain some additional lines to perform the onstant
velo ity MD:
ioni relaxation
NSW
=
10
SMASS =
-2
POTIM =
1

number of steps for IOM

onstant velo ity MD
time-step for ioni -motion

To avoid ompli ations use POTIM=1 for all onstant velo ity MD's. In addition to the positions the POSCAR le must also
ontain velo ities:
dimer
1
10.00000
.00000
.00000
.00000 10.00000
.00000
.00000
.00000 10.00000
2
art
0
0
0
1.47802 1.47802 1.47802
art
0
0
0
-.02309 -.02309 -.02309

in ea h step the distan e is redu ed by 0.04 A,

leading to a nal distan e
For this POSCAR le the starting distan e is 2.56 A,

of 2.20 A. The obtained energies an be tted to a Morse potential. An external self explained program alled
> morse

exists.

Mind: In some rare ases like C2 , the al ulation of the dimer turns out to be problemati . For C2 the LUMO (lowest
uno upied mole ular orbital) and the HOMO (highest o upied mole ular orbital) ross at a ertain distan e, and are a tually
degenerated if the total energy is used as variational quantity (i.e. s 0). Within the nite temperature LDA these dif ulties
are avoided, but interpreting the results is not easy be ause of the nite entropy (for C2 see Ref. [50).

128

EXAMPLES

9.7

Mole ular Dynami s

About whi h les do you have to worry:

param.in
INCAR
POSCAR
POTCAR
KPOINTS

Use the makeparam utility to reate the param.in le. For a mole ular dynami s PREC= Low is denitely suf ient. The
INCAR le might be similar to
SYSTEM = Se
ENCUT = 150 eV
IALGO = 48
LREAL = A
NELMIN = 4
BMIX = 2.0
MAXMIX = 50

! energy utoff (opt)

!
!
!
!
!

Ioni Relaxation
ISYM = 0
!
NSW
=
100 !
NBLOCK = 1 ; KBLOCK
SMASS =
2.0 !
POTIM = 3.00 !
TEBEG = 573
!
PC-fun tion
APACO = 10.0

RMM-DIIS algorithm for ele trons

evaluate proje tion operators in real spa e
do a minimum of four ele troni steps
mixing parameter
keep diele tri fun tion between ioni movements
swit h of symmetry
number of steps for IOM
= 100
Nose mass-parameter (am)
time-step for ion-motion
temperature

! distan e for P.C.

Use IALGO=48 (RMM-DIIS for ele trons) for large mole ular dynami runs. You should also evaluate the proje tion operators in real spa e (LREAL=A), and require at least 4 ele troni iterations per ioni step (NELMIN = 4). For surfa e you
might need to in rease this value to NELMIN = 8.
Spe ial onsideration require the parameters BMIX and MAXMIX: it is usually desirable to use optimal mixing parameters for mole ular dynami s simulations. This an be done by performing a few stati al ulations with varying AMIX and
BMIX parameters and do determine the one leading to the fastest onvergen e. However in the latest version of VASP the
diele tri fun tion is reused when the ions are updated (an optimal AMIX and BMIX is no longer that important). The diele tri fun tion is reused after ioni updates, if MAXMIX ist set. MAXMIX should be about three times as larger as the number
of iterations required to onverge the ele troni wavefun tions in the rst iteration.
After doing exe uting VASP on e, it is only ne essary to opy CONTCAR to POSCAR and to restart VASP. Usually a
shell s ript is used for this task. An example shell s ript an be found on the vamp a ount in the le vamp/s ripts/iter.
9.8

Simulated annealing

Simulated annealing runs an be very helpful for an automati determination of favourable stru tural models. A few points
should be kept in mind.
 Usually a simulated annealing run is more ef ient if all masses are equal, sin e then the energy dissipates more qui kly

between different vibrational modes. This an be done by editing the lines POMASS in the POTCAR le. The partition
fun tions remains unaffe ted by a hange of the ioni masses.

 The timestep an be hosen larger than usual, in parti ular if the masses have been hanged.
 The temperature should be de reased only slowly. This an be done by de reasing the temperature (TEBEG) in the

INCAR le and using the Nose thermostat.

EXAMPLES

9.9

129

Relaxation

9.10

Surfa e al ulations

Surfa e al ulations are denitely very subtle, and you should be rather areful if you want to do su h al ulations. Before
starting read the se tion 8 with great are and understand the basi outlines of this se tion. In the following hapters we
will explain the typi al steps involved in a surfa e al ulation. Even if you follow all these steps dif ulties might ome
up. So whenever you get physi al meaningless results rst think about your possible mistakes (see se tion 8): i.e. are your
FFT-meshes suf ient, have you used enough k-points, is your al ulation onverged orre tly, are your positions orre t,
in general are the parameters in the INCAR, POSCAR, KPOINTS le and the param.in le hosen orre tly. Also mind
that an error in an early step of the al ulation might result in serious errors for all su essive al ulations. For instan e an
error of 1% in the latti e onstant might result in an error of up to 3% in the al ulation of the surfa e relaxation. So it is a
good idea to spend more time in the rst few steps (bulk al ulation, determining the ne essary size of the FFT grids, k-points
et .).
9.10.1

1. Step: Bulk al ulation

As a rst step perform a bulk al ulation, use the tetrahedron method and in rease the number of k-points till your al ulation
is onverged to the required a ura y. What is the required a ura y: Sorry, no general answer to this question, if you want
to al ulate surfa e energies within 10 meV you should probably in rease the k-mesh till your energy is onverged to 1 meV.
Mind that a slab used to model the bulk usually ontains around 20-100 atoms. This means that you need a very a urate bulk
energy to get reliable surfa e energies. On e again, be as areful as possible. If you generate the param.in le automati ally
hose PREC=High for the bulk al ulation.
As a se ond step swit h from the tetrahedron method to a nite temperature method. There are two possible hoi es at
this moment:
 You an use the Gaussian method (ISMEAR=0) and a small SIGMA value (SIGMA=0.1). This method was previously

used quite frequently, nevertheless we prefer the se ond hoi e:

= 1. SIGMA should be as large as possible but the differen e between

the free energy and the total energy (i.e. the term entropy T*S) in the OUTCAR should be negligible. The entropy
term gives you a good estimation of the possible errors, and must be within the a ura y you want to obtain (taking the
previous example approximately 1 meV).

 Use the method of Methfessel-Paxton with N

From now on you should neither hange ISMEAR nor SIGMA nor ENCUT. Repeat the bulk- al ulations with an in reasing set of k-points. The onvergen e speed with respe t to the number of k-points should be almost the same as with the
tetrahedron method.
Choose a reasonable set of k-points and the energy ut-off you want to use for the surfa e al ulation and al ulate the
equilibrium latti e onstant. Avoid wrap around errors (PREC=High for the makeparam utility). The latti e onstant you
obtain must be used as the latti e onstant in the surfa e al ulations. The free energy is the referen es value for all further
al ulations. Also al ulate the entropy (i.e. the term
entropy T*S

in the OUTCAR le) or write down the total energy and the physi al energy (s ! 0).
9.10.2

2. Step: FFT-meshes and k-points for surfa e al ulation

The rst step involves nding a reasonable FFT mesh. If you want to avoid wrap around errors at all hose the values
re ommended by VASP (or the makeparam utility for PREC=High). As a rst test use a super ell ontaining approximately
5 layers bulk and 5 layers va uum. Use a reasonable not too large k-points set (see below). The values for the FFT-mesh
whi h stri tly avoid any wrap-around errors are also written to the OUTCAR le:
WARNING: wrap around error must be expe ted
set NGX to 22

These meshes will result in long omputational times, but you must afford at least one exa t al ulation. If you want to redu e
the meshes try to use the 3=4 rule (makeparam PREC=Med) and ompare the results with the exa t onverged results.
As a next step nd a reasonable k-point mesh. First hints are already given by the bulk al ulation. For a surfa e al ulation
you will have one long latti e ve tor and two short latti e ve tors. For the long dire tion one division for the k-point mesh is
suf ient, be ause the band dispersion is due to the va uum zero in this dire tion. For the short dire tions the onvergen e

EXAMPLES

130

speed with respe t to the number of divisions will be approximately the same as for the bulk. In rease the number of k-points
till you get a suf iently onverged free energy. On e again, avoid large wrap around errors.
Possible ross he ks:
 The entropy per atom should be the same as in the bulk al ulation. If this is not the ase de rease SIGMA and repeat
all al ulations.
 The total drift in the for es must be small. If this is not the ase your FFT-mesh is not suf ient and must be in reased

a ordingly.

 Also he k the onvergen e speed of the for es with respe t to the k-points mesh and the size of the FFT-mesh.
9.10.3

3. Step: Number of bulk and va uum layers

From now on keep the number of k-points and the wrap around errors xed (i.e. try to use always the same ratio between the
value whi h avoids all wrap around errors and the a tual FFT-mesh). Test how many bulk and va uum layers are ne essary
to get a reasonable surfa e energy, and a reasonable onverged for e on the rst (and possibly se ond) slab layer.
Mind: Do not hange more than one parameter from one al ulation to the next al ulation. It is almost impossible to
ompare two al ulations whi h differ in the number of k-points and in the size of the super ell. Be very areful about the
FFT-meshes: If you in rease the size of the super ell without in reasing the size of the FFT mesh the results do not improve.
A tually results get even worse in this ase be ause the wrap around error in reases.
9.11

Latti e dynami s, via the for e onstant approa h

We have a small program to al ulate phonon dispersion relations for bulk materials with arbitrary symmetry, but presently
we do not plan to release this program, sin e it is dif ult to use and rather ompli ated. If you want to perform phonon
al ulations we hen e re ommend to use the following pa kage developed by Krzysztof Parlinski:
Krzysztof Parlinski
E-mail: b8parlin yf-kr.edu.pl
Fax: +48-12-637-3073
http://wolf.ifj.edu.pl/phonon

The program runs under windows and offers a ni e graphi al user interfa e. Presently the program is not free.

10

131

PSEUDOPOTENTIALS SUPPLIED WITH THE VASP PACKAGE

Table 4: Corre tion to the energy of the atom for the US-PP. Add this value to the energies determined by VASP.
3d
exp.
GS
d(E)
GGA
LDA
4d
exp.
GS
d(E)
GGA
LDA
5d
exp.
GS
d(E)
GGA
LDA

S
3d 4s2
3d 4s2

Ti
3d2 4s2
3d3 4s

V
3d3 4s2
3d4 4s

Cr
3d5 4s
3d5 4s

Mn
3d5 4s2
3d5 4s2

Fe
3d6 s2
3d6.2
4s1.8

Co
3d7 4s2
3d7.7
4s1.3

Ni
3d8 4s2
3d9 4s

Cu
3d10 4s1
3d10 4s1

1.78
1.73
Y
4d 5s2
4d 5s2

2.24
1.99
Zr
4d2 5s2
4d3 5s

3.77
3.38
Nb
4d4 5s
4d4 5s

5.87
5.30
Mo
4d5 5s
4d5 5s

5.62
5.02
T
4d5 5s2
4d5 5s2

3.15
2.82
Ru
4d7 5s
4d7 5s

1.43
1.28
Rh
4d8 5s
4d8 5s

0.55
0.49
Pd
4d10
4d10

0.22
0.18

1.91
1.90

1.91
1.66
Hf
5d2 6s2
5d2 6s2

3.08
2.70
Ta
5d3 6s2
5d3 6s2

4.61
4.09
W
5d4 6s2
5d5 6s

3.06
2.73
Re
5d5 6s2
5d5 6s2

1.96
1.74
Os
5d6 6s2
5d6 6s2

1.06
0.94
Ir
5d9
5d8 6s1

1.51
1.46
Pt
5d9 6s
5d9 6s

3.05
2.98

3.24
3.10

4.53
4.00

4.42
4.07

2.53
2.33

0.87
0.92

0.48
0.41

10 Pseudopotentials supplied with the VASP pa kage

VASP is supplied with a set of standard pseudopotentials (PP), and we urge all VASP users to use this set of PP or the novel
PAW potentials (see Se . 10.2). The pseudopotentials are lo ated at our le server: (see also se tion 3.2):
x

ms.mpi.univie.a .at:vasp/pot/pot ar.date.tar

ms.mpi.univie.a .at:vasp/pot_GGA/pot ar.date.tar

It was a dif ult and time- onsuming task to generate these PP's. The reasoning for their generation is, however, obvious. PP
generation was, and still is, a tri ky, umbersome, error-prone and time- onsuming task, and only few groups an afford to
generate a new PP's for every problem at hand. But, if a large user ommunity applies the same set of pseudopotentials to
widely different problems, ill-behaved PP are easily spotted and an be repla ed by improved potentials.
This philosophy has ertainly paid of. The PP's supplied with VASP are among the best pseudopotentials presently
available, but the pseudopotential method has been super eded by better ele troni stru ture methods, su h as the PAW
method. Hen e, the development of the pseudopotentials distributed has ome to an end, and we strongly re ommend to use
the PAW datasets now supplied in the VASP-PAW pa kage (see Se . 10.2).
All supplied PP's with VASP are of the ultra soft type (with few ex eptions). And for most elements only one LDA and
one GGA PP is supplied. All pseudopotentials are supplied with default utoffs (lines ENMAX and ENMIN in the POTCAR
les), and information on how the PP was generated. This should make it easier to determine whi h version was used, and
user mistakes are easier to orre t. The POTCAR les also ontain information on the energy of the atom in the referen e
onguration (i.e. the onguration for whi h the PP was generated). Cohesive energies al ulated by VASP are with respe t
to this onguration. Mind that the ohesive energies written out by VASP requires a orre tion for the spin-polarization
energies of the atoms.
For the transition metals an additional problem exists: The ohesive energies written out by VASP are with respe t
to a virtual non spin-polarized pseudo-atom having one s ele tron and Nvalen e-1 d ele trons. This is usually not the
experimental ground state onguration.
The table below gives the required energy orre tions (d(E)) for transition metals: i.e. it ontains the differen e between
the virtual non spin-polarized pseudo-atom and a spin-polarized groundstate (GS) atom al ulated with VASP. The al ulations have been done onsistently with VASP, using the pro edure des ribed in Se . 9.5.
Mind that LDA/GGA is not able to predi t the orre t groundstate (line exp.) for all transition metals. This is not a failure
of VASP but related to de ien ies of the LDA/GGA approximation. Only onguration intera tion (CI) al ulations are
presently able to predi t the groundstate of all transition metals orre tly.

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PSEUDOPOTENTIALS SUPPLIED WITH THE VASP PACKAGE

132

The POTCAR le also ontains information about the approximate error a ording to the RRKJ (Rappe, Rabe, Kaxiras
and Joannopoulos) kineti energy riterion. This approximate error is taken into a ount when ohesive energies are al ulated, and this is the reason why ohesive energies do not de rease stri tly with the energy utoff. If you do not like this
feature remove the lines after
Error from kineti energy argument (eV)

till (but not in luding) the line

END of PSCTR- ontrol parameters

in the POTCAR le. We want to point out, that the RRKJ kineti energy is usually very a urate and orre ts for more than
90% of the error in the ohesive energy, but it works only if there is not a onsiderable harge transfer from one state to
another state (s d or s p).

10.1

Two versions of PP, whi h one should be used

For H three POTCAR les exist. The H/POTCAR and H 200eV/POTCAR les a tually ontain the same PP. The only
differen e is that H 200eV has a lower default energy utoff of 200 eV (the default utoff for H is 340 eV). Up to now we
have not found any differen e between al ulations using 200 and 340 eV, we therefore re ommend to use only H 200eV
(differen es for the H2 dimer are for instan e less than 1%). If H is used together with hard elements like arbon VASP will
anyway adopt the higher default utoff of C. The third potential H soft (generated by J. Furthmueller) should be used in
onjun tion with soft elements like Si, Ge, Te et . As one an see from the data base le H2 dimer length and vibrational
frequen ies are still quite reasonable.
For the rst row elements two PP exist, we re ommend the standard version, whi h gives very high a ura y. The se ond
set ( B s,C s,O s,N s,F s) is signi antly softer and should be used only after areful testing. We have found that the se ond
set is safe if a hard spe ies is mixed with a softer one (that is for instan e the ase in Si-C, Si-O2 , or even Ti-O2 ).
For Ga, In, Sn and Pb one should des ribe the 3d or 4d states as valen e, orresponding PP an be found on the server in
the dire tories
Ga_d, In_d, Sn_d, Pb_d

If one puts the 3d or 4d states in the ore the results depend strongly on the lo ation of the position of the d-referen e
energy. The d-referen e energy for the onventional Ga, In, Sn and Pb PP (with d in the ore) has been adjusted so that the
equilibrium volume is within 1 per ent of the equilibrium volume for the Ga d, In d and Sn d PP. This is learly a ad ho
x, but results in reasonably a urate pseudopotentials. Mind that PP in luding d are urrently missing for Ge, and for very
a urate al ulations su h a PP might be required.
The following PP are urrently available with p semi- ore states
Li_pv
Na_pv
K_pv
Rb_pv
Cs_pv

Mg_pv
Ca_pv S _pv Ti_pv V_pv
Fe_pv
Sr_pv Y_pv Zr_pv Nb_pv Mo_pv
Ba_pv
Ta_pv W_pv

For a few elements harder NC-PP exist whi h an be used in al ulations under pressure, for ioni systems, or for oxides:
Na_h Mg_h Al_h Si_h
10.2

The PAW potentials

PAW potential for all elements in the periodi table are available. With the ex eption of the 1st row elements, all PAW
potentials were generated to work reliably and a urately at an energy utoff of roughly 250 eV (as usual the default energy
utoff is read by VASP from the POTCAR le). If you use any of the supplied PAW potentials you should in lude a referen e
to the following arti le:
P.E. Blo hl, Phys. Rev. B 50, 17953 (1994).
G. Kresse, and J. Joubert,
From ultrasoft pseudopotentials to the proje tor augmented wave method,
Phys. Rev. B 59, 1758 (1999).

10

133

PSEUDOPOTENTIALS SUPPLIED WITH THE VASP PACKAGE

The distributed PAW potentials have been generated by G. Kresse following the re epies dis ussed in the se ond referen e.
Generally the PAW potentials are more a urate than the ultra-soft pseudopotentials. There are two reasons for this: rst,
the radial utoffs ( ore radii) are smaller than the radii used for the US pseudopotentials, and se ond the PAW potentials
re onstru t the exa t valen e wave fun tion with all nodes in the ore region. Sin e the ore radii of the PAW potentials are
smaller, the required energy utoffs and basis sets are also somewhat larger. If su h a high pre ession is not required, the older
US-PP an be used. In pra ti e, however, the in rease in the basis set size will be anyway small, sin e the energy utoffs have
not hanged appre iably for C, N and O, so that al ulations for models, whi h in lude any of these elements, are not more
expensive with PAW than with US-PP.
For some elements several PAW versions exist. The standard version has generally no extension. An extension h implies
that the potential is harder than the standard potential and hen e requires a larger energy utoff. The extension s means that
the potential is softer than the standard version. The extensions pv and sv imply that the p and s semi- ore states are treated
as valen e states (i:e: for V pv the 3 p states are treated as valen e states, and for V sv the 3s and 3 p states are treated as
valen e states). PAW les with an extension d, treat the d semi ore states as valen e states (for Ga d the 3d states are treated
as valen e states).
In the following se tions, the PAW potentials are dis ussed in somewhat more detail.
10.2.1

1st row elements

For Li (and Be), a standard potential and a potential whi h treats the 1s shell as valen e states are available (Li sv, Be sv).
For many appli ations one should use the sv potential sin e their transferability is mu h improved ompared to the standard
potentials.
For the other rst row elements three pseudopotential versions exist. For most purposes the standard versions should
be used. They work for utoffs between 325 and 400 eV, where 370-400 eV are required to a urately predi t vibrational
properties, but binding geometries and energy differen es are well reprodu ed with 325 eV. The typi al bond length errors
for rst row dimers (N2 , CO, O2 ) are about 1% ( ompared to more a urate DFT al ulations not experiment). The hard
pseudopotentials h give results that are essentially identi al to the best DFT al ulations presently available (FLAPW, or
Gaussian with huge basis sets). The soft potentials are optimised to work around 250-280 eV. They yield very reliable
des ription for most oxides, su h as Vx Oy , TiO2 , CeO2 , but fail to des ribe some stru tural details in zeolites (i.e. ell
parameters, and volume).
10.2.2

Alkali and alkali-earth elements

For most alkali and alkali-earth elements the semi- ore s and p states should be treated as valen e states. For lighter elements
(Na-Ca) it is usually suf ient to treat the the 2 p and 3 p states, respe tively, as valen e states ( pv), whereas for Rb-Sr the
4s; 4 p and 5s; 5 p states, respe tively, must be treated as valen e states ( sv). Hen e the standard potentials are
Na_pv
K_pv or K_sv
Rb_sv
Cs_sv

Mg or Mg_pv
Ca_pv or Ca_sv
Sr_sv
Ba_sv

For K results should not be sensible to whether K pv or K sv is used. Likewise, for Mg the standard potential will be suf ient
in most ases.
10.2.3

d -elements

The same holds for the d elements: the semi- ore p states and possibly the semi- ore s states should be treated as valen e
states. In most ases, reliable results however an be obtained even of the semi ore states are kept frozen. As a rule of thumb
the p states should be treated as valen e states, if their eigenenergy e lies above -2.5 Ry. If this is used as the riterion whether
the semi- ore p states are kept frozen, we obtain the following set of standard potentials:
1
2
S _sv Ti
Y_sv Zr_sv
Hf_pv

3
V
Nb_pv
Ta

4
Cr
Mo
W

5
Mn
T
Re

6
Fe
Ru
Os

7
Co
Rh
Ir

8
Ni
Pd
Pt

9
Cu
Ag
Au

10
Zn
Cd
Hg

For Ta-Os, presently only potentials whi h in lude the 5p as valen e states are available (Ta pv - Os pv).

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THE PSEUDOPOTENTIAL GENERATION PACKAGE

134

10.2.4 p-elements, ex luding rst row

For most p-elements presently only one potential is available. For Ga, Ge, In, Sn, Tl, Pb, and Bi the lower lying d states
are treated as valen e states ( d potential). For Ga and Ge, alternative potentials whi h treat the d states as ore states are
available. Please mind, that these potentials have signi antly smaller ore radii than the orresponding US-PP (similar to the
hard norm onserving potentials previously supplied).
10.2.5

f -elements

For f elements, potentials whi h treat the f orbitals as valen e orbitals are available for La, Ce, A , Th, Pa U, Np and Pu. For
all elements one standard version and one softer potential ( s) is available. Whereas the semi- ore p states are always treated
as valen e states, the semi- ore s states are treated as valen e states only in the standard potentials. For most appli ations
(oxides, suldes), the standard version should be used. For al ulations on inter-metalli ompounds the soft versions are
however suf iently a urate.
In addition, spe ial GGA potential are supplied for Ce-Lu, in whi h f-ele trons are kept frozen in the ore (standard model
for the treatment of lo alised f ele trons). The number of f-ele trons in the ore equals the total number of valen e ele trons
minus the formal valen y. For instan e: a ording to the periodi table Sm has a total of 8 valen e ele trons (6 f ele trons
and 2 s ele trons). In most ompounds Sm, however, adopts a valen y of 3, hen e 5 f ele trons are pla ed in the ore, when
the pseudopotential is generated (the orresponding potential an be found in the dire tory Sm 3). The formal valen y n is
indi ted by n, where n is either 3 or 2. Ce 3 is for instan e a Ce potential for trivalent Ce (for tetravalent Ce the standard
potential should be used).

11 The pseudopotential generation pa kage

First of all, the pseudopotential generation pa kage is no longer distributed with VASP. We have several reasons to do so.
Firstly, it is not parti ularly user friendly, and we had too many queries how to use it and why some features did not work
the way the users expe ted. Se ond, it is our aim to generate a onsistent thoroughly tested data base for all elements in
the periodi table. Centralising the pseudopotential generation, allows us to build up this basis more ef iently. Most users
will ertainly prot from this strategy. Finally, we want to prote t our know-how in pseudopotential generation. Pseudopotential generation is a sort of bla k art, and strange things an happen during the generation. The present version of the
pseudopotential ode has features to dete t this problems ef iently.
The pseudopotential generation pa kage onsists of two separate programs. The rst one is alled
rhfsps

and generates the l dependent pseudopotentials, the se ond one alled

fourpot3

prepares the pseudopotentials for VAMP and reates the POTCAR le, whi h an be used by VAMP. Several les are used
by both programs:
PSCTR
V_RHFIN
V_RHFOUT
V_TABIN
V_TABOUT
PSEUDO
WAVE_FUNCTION
DDE
POTCAR

The entral input le for both programs is PSCTR. It ontains all information for the al ulation of the pseudopotential. The
input le V RHFIN on the other hand des ribes the atomi referen e onguration and ontrols the all ele tron (AE) part
of the pseudopotential generation program. The pseudopotential generation program rhfsps reates the les PSEUDO and
WAVE FUNCTION, whi h are read and interpreted by the fourpot3 program. The nal output le is the POTCAR le, whi h
an be read by VAMP.
Mind: All programs dis ussed in this se tion use a.u., energies are always in Rydberg. This is an important differen e to
VAMP (whi h uses eV and A ).

11

THE PSEUDOPOTENTIAL GENERATION PACKAGE

135

11.1 V RHFIN, V RHFOUT V TABIN AND V TABOUT le

The AE-part of the program rhfsps is ontrolled by the V RHFIN le. This le is stri tly formatted, and you must be very
areful, if you hange the le. Typi ally the le might have the following ontents:
Pd : s1 d9,
11 46.
.7 1.0
1.0 .0
2.0 .0
2.0 1.0
3.0 .0
3.0 1.0
3.0 2.0
4.0 .0
4.0 1.0
5.0 .0
4.0 2.0
5.0 1.0

CA
.002000 106.42000 125.
0
.5-1761.5171 2.0000
.5 -257.9015 2.0000
1.5 -231.7505 6.0000
.5 -46.6977 2.0000
1.5 -38.0485 6.0000
2.5 -24.196610.0000
.5 -6.4877 2.0000
1.5 -3.9976 6.0000
.5
-.3403 1.0000
2.5
-.5091 9.0000
.5
-.1000 .0000

.50E-05 .100 200FCA 36.00000

The rst line is a omment, whi h should ontain the name of the element and the referen e onguration for the valen e
ele trons. The se ond line
11 46. .002000 106.42000 125.
J Z XION N AM
H

.50E-05 .100 200FCA 36.00000

DELRVR PHI NC1 CH QCOR
|
GREEN

gives the most important information about the atom. J is the number of orbitals, Z the ordering number. XION an be used
to supply a degree of ionization, but normally this value is zero. N is the number of grid points, usually we use 2000, AM the
atomi mass, whi h is used to al ulate the innermost point for the logarithmi grid. H determines the spa ing between the
grid points. The grid points are given by
number

r = rsmall e H

(11.1)

We normally use H=125. DELRVR is the break ondition for the self onsisten y loop and PHI the linear mixing parameter
for the harge density. NC1 determines the maximum number of self onsisten y loops. If a V TABIN le exists GREEN
should be FALSE (F), if no V TABIN exists set GREEN to T; in this ase an appropriated start potential will be al ulated.
The parameter CH determines the type of the ex hange orrelation, the following settings are possible:
HL
CA
WI
PB
PW
LM
91

Slater-XC
Hedin Lundquist (1971)
Ceperly and Alder parameterized by
J.Perdew and Zunger
Wigner interpolation
Perdew -Be ke
Perdew -Wang 86
Langreth-Mehl-Hu
Perdew -Wang 91

Among these, the last four are gradient orre ted fun tionals. The parameter QCOR determines the number of ore ele trons
(i.e. non valen e ele trons). The next line in the V RHFIN le supplies less important information. The rst parameter is
the SLATER parameter used only in onjun tion with the Slater-XC. The next parameter is no longer used, and the last
one an be used the set up so alled latter orre tion to the ex hange orrelation potential. Latter orre tions must not be
applied if pseudopotentials are al ulated. The remaining J lines give information about ea h atomi orbital. The ode is
s alar relativisti , but the inputle is ompatible to a relativisti input format. The rst value in ea h line is the main quantum
number, the se ond one the l-quantum number, and the third one the j-quantum number ( j = l  1=2). The j-quantum number
is not used in the program. The next value gives the energy of the atomi orbital, the last number is the o upan y of the
orbital. The supplied energy is un riti al and only used as a start value for the al ulation of the atomi orbitals. As a starting
guess you might insert values obtained from an atom lying lose to the atom of interest.
The program rhfsps writes two les V RHFOUT and V TABOUT. The V RHFOUT le is ompatible to V RHFIN and
an be opied to V RHFIN, if V TABOUT is opied to V TABIN. In this ase rhfsps will start from the fully onverged
AE-potential supplied in V TABIN. This saves time, and generally we re ommend this setting.

11

THE PSEUDOPOTENTIAL GENERATION PACKAGE

11.2

136

PSCTR

The PSCTR le ontrols the pseudopotential generation program (rhfsps) and the al ulation of the US pseudopotentials
(fourpot3). A simple PSCTR le might have the following ontents:
TITEL = Pd: NC=2.0 US=2.7, real-spa e 200eV, opt
LULTRA =
T
use ultrasoft PP ?
RWIGS =
2.600
Wigner-Seitz radius
ICORE =
RMAX =
QCUT =

0
lo al potential
3.000
ore radius for proj-oper
4.000; QGAM =
8.000
optimization parameters

Des ription
l
E
0 .000
2 .000
2 -.600
1 .000

TYP
15
7
7
7

RCUT
2.100
2.000
2.000
2.700

TYP
15
23
23
7

RCUT
2.100
2.700
2.700
2.700

Different Pseudopotentials an be generated:

 BHS: G.B. Ba helet, M. S hluter and C. Chiang PP [38
 VAN: Vanderbilt-pseudopotential [39
 XNC: E.L. Shirley, D.C. Allan, R.M. Martin J.D. Joannopoulos, [40
 TM : Troullier and Martins [42
 RRKJ: A.M. Rappe, K.M. Rabe, E. Kaxiras and J.D. Joannopoulos [43

and variants [18

For a short summary with a des ription of the parameters of ea h s heme see [12 (thesis, G. Kresse in German), if you do
not understand German we refer to the original arti les. We re ommend to use the RRKJ s heme only, if you are using only
this s heme read both referen es for the RRKJ s heme given above.
The PSCTR le is a tagged format free-ASCII le (similar to INCAR, se tion 6): Ea h line onsists of a tag (i.e. a string)
the equation sign '=' and a number of values. It is possible to give several parameter-value pairs ( tag = values ) on a single
line, if ea h of these pairs are separated by a semi olon ';'. If a line ends with a ba klash the next line is a ontinuation line.
Comments are normally pre eded by the number sign '#', but in most ases omments an be append to a parameter-value
pair without the '#'. In this ase semi olons should be avoided within the omment.
A lot of information is passed via the POTCAR le from the pseudopotential generation pa kage to VASP/VAMP. Among
the most important information is the default energy utoff (see se tion 11.3.
11.3

Default energy utoff

The PSEUDO and POTCAR les generated by rhfsps and fourpot3 ontain a default energy utoff, whi h might be used for
the al ulations with VASP. The default utoff guarantees reliable al ulations, with errors in the eigenvalues smaller than
1 mRy (i.e. 13 meV, for s elements the error is usually mu h smaller). This is suf ient as long as the stress tensor is not
important, be ause Pulay ontributions are usually not negligible for this utoff. (in rease the utoff by a fa tor of 1.5 if Pulay
ontributions should be avoided).
The default energy utoff works only for US-PP onstru ted with the RRKJ s heme. The default utoff is proportional to
the square of the highest expansion oef ient used in the RRKJ s heme[18, 43.
E NMAX

= 1 8  qhigh  qhigh  13 6058

:

(11.2)

(qhigh is in a.u., whereas ENMAX is in eV, therefore the onversion fa tor 13.6058). There is also a line ENMIN in the
POTCAR and PSEUDO le, ENMIN orresponds to the minimal energy required for a reasonable a urate al ulation (for
instan e ENMIN is suf ient for mole ular dynami s), ENMIN is al ulated a ording to
E NMIN

= 1 5  qhigh  qhigh  13 6058

:

(qhigh is in a.u., whereas ENMIN is in eV, therefore the onversion fa tor 13.6058).

(11.3)

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THE PSEUDOPOTENTIAL GENERATION PACKAGE

11.4

11.4.1

137

TAGS for the rhfsps program

TITEL-tag

T IT EL = string

Default: 'unknown system'

The title tag is followed by a string, whi h possibly ontains blanks. There should be only one blank between the equation
sign and the string. If the string starts with the al ulation is non relativisti , in all other ases the AE- al ulation is s alar
relativisti . The TITEL string should ontain a lear short des ription of the PSCTR le.
11.4.2

NWRITE-tag

NW RIT E = verbosity

Default :

0j1j2

Determines, how mu h and what is written out.

11.4.3

LULTRA-tag

LULT RA = use ultrasoft PP

Default :

F jT

.FALSE.

Determines, whether US pseudopotentials are reated. The al ulation of the US pseudopotentials is not done within rhfsps
but within fourpot3. A tually for LULTRA=T, simply two sets of pseudo wave fun tions per l-quantum number are al ulated.
The rst set is used by fourpot3 to set up the augmentation part, and the se ond pseudo wave fun tion is used for the a tual
pseudopotential des ription.
11.4.4

RPACOR-tag

RPACOR = partial ore radius

Default :

If RPACOR is supplied and non zero, partial ore orre tions are al ulated. The partial ore orre tion an improve the
transferability of pseudopotentials signi antly, if ore and valen e ele trons overlap[46. If RPACOR is a positive non zero
value the ore harge density is trun ated at RPARCOR and the orresponding trun ated harge density is used for the
uns reening pro edure. If RPACOR is negative rhfsps sear hes for the point where the ore harge density is -RPACOR
times larger as the valen e harge density. At this radius the ore harge density is trun ated.
11.4.5

IUNSCR-tag

IUNSCR = how to uns reen pseudopotential

Default :
if RPACOR 6= 0
else

0j1j2

1
0

Determines how the uns reening is done, and is used in onjun tion with RPACOR (se tion 11.4.4). Usually the user must
no set this ag by hand. It is saver to use RPACOR. If RPACOR is supplied IUNSCR will be set to 1 orresponding to a non
linear uns reening[46. If RPACOR is not supplied or zero, IUNSCR will be set to 0 orresponding to a linear uns reening,
and no partial ore orre tion. IUNSCR = 2 uses Lindharts approa h for the ore-valen e ex hange orrelation, this approa h
is only interesting in onjun tion with pseudopotential perturbation theory and must not be used with VAMP.
11.4.6

RCUT-tag

RCUT

= R ut

default utoff

Determines the utoff radius for a pseudopotential if nothing is supplied in the Des ription se tion of the PSCTR le 11.4.11.
This line is not required and the Des ription se tion of the PSCTR le should be used instead.

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THE PSEUDOPOTENTIAL GENERATION PACKAGE

11.4.7

138

RCORE-tag

RCORE = ore radius

Default :
for TM and RRKJ
else

maximum utoff radius found in Des ription se tion

must be supplied

Determines the ore radius for the pseudopotential generation. At the ore radius the logarithmi derivatives of the AE wave
fun tions and the pseudo wave fun tions are mat hed. For some s hemes (TM and RRKJ) this ore radius an be similar
to the utoff radius R ut supplied in the Des ription se tion of the PSCTR le 11.4.11. For these s hemes the pseudo wave
fun tion is stri tly the same as the AE wave fun tion for r < R ut . This is not the ase for the BHS, VAN and XNC s heme.
Here RCORE must be supplied by the user and should be 1.5 times as large as the maximum utoff radius R ut .
11.4.8

RWIGS-tag

RW IGS = ontrol radius, Wigner Seitz radius

Default :

RCORE

Determines a radius where some quantities are he ked for their a ura y. Usually RWIGS is set to the Wigner Seitz radius
or to half the distan e between nearest neighbors. This value is passed to VAMP and used as the Wigner Seitz radius for the
al ulation of the partial spd wave fun tion hara ters and the lo al partial DOS (se tion 5.16).
11.4.9

XLAMBDA, XM, HOCHN -tags

XLAMBDA = parameter l for BHS pseudopotentials

See equ. (2.12) in the paper of BHS [38:

f 1 (x) = f 2 (x) = f 3 (x) = e

xl

default is 3.5; default is rarely hanged.

XM

HOCHN

parameter m for XNC pseudopotentials

parameter n for XNC pseudopotentials

parameters used for the XNC (extended norm onserving) pseudopotentials, see equ. (11) in [40:
f 3 (x) = (1

mpxn )100

sinh2 (x=[1:5+(1 m) p)=sinh2 (1)

(11.4)

default is XM=0.5, and HOCHN=6; defaults are rarely hanged.

11.4.10

QRYD, LCONT, NMAX1, NMAX2 parameters

These parameters ontrol the RRKJ s heme and its variants[43, 18. We have found that Bessel fun tions are a natural basis
set to expand the pseudo wave fun tions, but generally the optimization proposed by RRKJ does not improve the onvergen e
speed signi antly[18.
Optimization an be swit hed of if NMAX1 and NMAX2 are set to 0. In all other ases NMAX1 and NMAX2 gives
the number of Bessel fun tions used in the optimization, NMAX1 is used for the rst set of parameters in the Des ription
se tion of the PSCTR le 11.4.11 (usually the NC part) and NMAX2 is used for the se ond set of parameters (usually the non
norm onserving part). LCONT ontrols whether the third derivatives of the pseudo wave fun tions are ontinues at the utoff
radius. This results in a ontinues rst derivative of the pseudopotential at the utoff radius. QRYD is the allowed energy error
in the optimization [12, 18.
NMAX1=0 and NMAX2=0 gives always the best pseudopotentials. Anything else is only for absolute experts.

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11.4.11 Des ription se tion of the PSCTR le

This se tion starts with the line
Des ription

in the PSCTR le. It ontains information, how pseudopotentials for ea h quantum number l are al ulated. For ea h quantum
number l more than one line, ea h orresponding to a different referen e energy, an be supplied. The ordering must not be
the same as in the V RHFIN le, but for ea h valen e orbital in the V RHFIN le at least one orresponding line in the
PSCTR le should exist. For onventional pseudopotentials (tag LULTRA=F, se tion 11.4.3) ea h line onsists of one data
set ontaining the following information
0
L

.000
15 2.100
EREF ITYPE RCUT

for ultrasoft pseudopotentials (tag LULTRA=T, se tion 11.4.3) ea h line must ontain two data sets:
2
L

.000
7 2.000
23 2.700
EREF ITYPE1 RCUT1 ITYPE2 RCUT2

The rst data set ontrols the al ulation of the norm onserving wave fun tions used for the augmentation part, the se ond
one ontrols the possibly non norm onserving part [18. If LULTRA=T and if a spe i l-pseudopotential should be norm onserving (for instan e we usually reate a norm onserving s pseudopotential and an ultrasoft d-pseudopotential for the
transition metals), both datasets must be stri tly similar, for instan e:
0

.000

15 2.100

15 2.100

In this ase the augmentation harge is simply zero for the s pseudopotential and a norm onserving s PP is generated.
The rst number in ea h line of the Des ription se tion is the l-quantum number, the se ond line gives the referen e
energy. If the referen e energy is zero the pseudopotential is reated for a bound state (i.e. the referen e energy is similar to the
orresponding eigenenergy of the valen e wave fun tion). If EREF is nonzero the pseudo wave fun tion (and pseudopotential)
for a non bound state is al ulated [45. ITYPE ontrols the type of the pseudopotential. The following values are possible to
al ulate norm onserving pseudo wave fun tions:
1
2
3
6
7
15

BHS
TM
VAN
XNC
RRKJ wave fun tion possibly with node
RRKJ wave fun tion stri tly no node

For the BHS, VAN and XNC s heme the the energy derivative of x (E ) is tted at the referen e energy and no norm onservation onstraint is applied (for the non relativisti ase a one to one relation ship between the logarithmi derivative and
the norm onservation onstraint exists, this equation does not hold exa tly for the s alar relativisti ase). If the norm onservation onstraint should be used instead add 16 to these values. The RRKJ s heme without optimization (i.e. NMAX1=0,
NMAX2=0) (se tion 11.4.10) might result in wave fun tions with a node lose to R = 0 this an be avoided setting ITYP to
15. Nevertheless nodes do not matter if fa torized KB pseudopotential are generated.
Non norm onserving pseudo wave fun tions an be al ulated adding 8 to the values given above i.e.:
l

9
10
11
14
15
23

BHS
TM
VAN
XNC
RRKJ wave fun tion possibly with node
RRKJ wave fun tion stri tly no node

Extensive testing has been done only for ITYPE=15 and 23.
11.5

TAGS for the fourpot3 program

As a default a tion the fourpot3 tries to read the FOURCTR le to set up the ontrol parameters for the run. We do not
re ommend the use of the FOURCTR, instead it is better to supply the parameters in the PSCTR le. If no FOURCTR le
exists the fourpot3 program reads ertain tagged lines from the PSCTR le,

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11.5.1

ICORE, RCLOC tags

The ICORE, respe tively the RCORE line, determines the lo al omponent of the pseudopotential; one of these lines must
be supplied in the PSCTR le. If ICORE is supplied, the lo al pseudopotential is set to the rst pseudopotential with the
l-quantum number equal to ICORE found on the PSEUDO le. Alternatively, if the RCLOC ag is found on the PSCTR le,
than the exa t AE potential is trun ated at RCLOC and set to
Csin(Ar)=r

(11.5)

for r < RCLOC. C and A are determined so that the potential is ontinues at the utoff RCLOC. This potential is used as the
lo al potential.
11.5.2

MD, NFFT tags

MD

NFFT

number of points for gauss integration

number of points for FFT

NFFT sets the number of points for the FFT of the lo al potential and the harge densities. Default is 32768, and must not be
hanged ex ept for testing the a ura y.
MD supplies the number of points for a gauss integration used in ertain parts of the ode. Default is 64, and must not be
hanged ex ept for testing the a ura y. The next smaller possible value is 48.
11.5.3

NQL, DELQL tags

NQL

DELQL

number points for lo al potential

distan e between grid points for lo al potential

These tags determine the grid for the lo al potential in re ipro al spa e. If you want to avoid in ompatibilities with VAMP,
NQL must be 1000, this is also the default value. Default for DELQL is 0.05, the a tual spa ing is 2/RCORE DELQL 1/a.u.
11.5.4

NQNL, NQNNL, DELQNL tags

NQNL

DELQNL

number points for non lo al potential

distan e between grid points for non lo al potential

These tags determine the grid for the non lo al potential in re ipro al spa e. If you want to avoid in ompatibilities with VAMP,
NQNL must be 100, this is also the default value. Default for DELQNL is 0.1, the a tual spa ing is 2/RCORE DELQNL 
1/a.u., NQNNL is only used in onjun tion with perturbation theory.
11.5.5

RWIGS, NE, EFORM, ETO tags

RW IGS

NE

EFORM

ET O

radius for evaluation of x (E )

number of points
lowest energy
highest energy
l

These tags determine the the energy range the radius and the number of energies for whi h the logarithmi derivatives x (E )
are al ulated. (see also se tion 11.8)
Defaults:
RWIGS
= RCORE
NE
= 100
EFROM = -2
ETO
= 2
l

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THE PSEUDOPOTENTIAL GENERATION PACKAGE

11.5.6

141

RMAX, RDEP, QCUT, QGAM tags

RMAX

RDE P

QCU T

QGAM

maximum radius for non lo al proje tion operators

maximum radius for depletion harges
low q-value for optimization
high q-value for optimization

These tags ontrol the real spa e optimization of the pseudopotentials [47, and the extend of the non lo al proje tion operators. If no real spa e optimization is sele ted QCUT must be zero. The default values are:
RMAX = RCORE
RDEP
= RCORE
QCUT = -1, automati real spa e optimization
default utoff
QGAM = 2*QCUT
If real spa e optimization should be done, QCUT must be set to the energy utoff, whi h will be used in VAMP. Anyway here
QCUT has to be supplied in 1/a.u. (i.e. as a inverse length) and an be al ulated from the utoff energy using the formula

13:6058):

E ut =

If any wrap around errors are omitted in VAMP, QGAM an be 3*QCUT, but if the 3/4 rule is used for setting up the
FFT meshes (see se tion 8.4) QGAM must be 2*QCUT. To get a urate real spa e proje tion operators RMAX has to be
somewhat large than RCORE, usually 1.25*RCORE is suf ient. After the optimization the proje tion operators have been
hanged between QCUT and QGAM, the new proje tion operators are written to the le POTCAR in real and re ipro al
spa e. This means that slightly different results might be obtained if the real spa e optimization has been done even if the
proje tions are evaluated in VAMP in real spa e (LREAL=.F.). If the unmodied re ipro al proje tion operator should be
written to POTCAR set QCUT to a negative value.
Finally there is a default optimization build into fourpot3, whi h an be sele ted by QCUT=-1. In this ase the pseudopotential is optimized for the 3/4 FFT meshes, QCUT is set a ording to the default utoff ENMAX and the RMAX is set to
RCORE*1.3.
For further reading we refer to [47.

11.6 PSOUT le

This le is the main output le of the pseudopotential generation program rhfsps. The rst few lines give information about
the V RHFIN and the PSCTR le. Then information about the progress of the self onsisten y loop is given, and nally the
obtained atomi eigenenergies and the total energy are written out.
The next lines ontain information about the pseudopotential generation. Typi ally for ea h generated pseudopotential
the following lines will be printed:
N= 5.0 L=

.0 J=

.5 XZ= 1.0 E= -.34032

S heme:

RRKJ
additional minimization of kineti energy
infinit interval
utoffradius RCUT=2.12 oreradius RCORE=2.70 testradius RCHECK=2.61
outmost min RMIN=1.15 outmost max RMAX =2.56 turningpt RTURN =1.19
number of nodes
= 0
2.step Energyerror:-.00000022
<T> [0,RCHECK
= .21212519
<T(Q)> [0,RCHECK
= .21212588
NORM= .35843725
10mRy 5mRy 2mRy 1mRY 0.5mRy 0.2mRy 0.1mRy
T(Q)
3.29 3.29 9.10 9.10 17.83 17.83 29.46

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THE PSEUDOPOTENTIAL GENERATION PACKAGE

<T> [0,RMAX
= .21677927
<T> [0,Infinity
= .27147372
<T(Q)>
= .27147349
NORM= .99999696
10mRy 5mRy 2mRy 1mRY 0.5mRy 0.2mRy 0.1mRy
T(Q)
5.40 6.32 7.30 8.35 14.21 16.68 18.25
Energy of next bound state
AE-frozen-potential : -.00041

PS:

-.00042 differen e: .00001

error of pseudopotential for different energies

energy + ref E
-.5
-.2
-.1
.0
.1
.2
.5
approx. error
-.0024 -.0004 -.0001 .0000 -.0001 -.0005 -.0037
exa t error
-.0025 -.0004 -.0001 .0000 -.0001 -.0005 -.0036

The rst line states the quantum numbers and the referen e energy. The next lines give information about the pseudization
s heme and information about the AE wave fun tion. Important are the lines following
<T> [0,Infinity

.27147372

these lines give the ne essary energy utoff to obtain a ertain degree of onvergen e (for instan e 14.2 Ry to onverge the
energy of a single s dominated ele tron to to 0.5 mRy). Do not take these values too seriously, they are al ulated from the
kineti energy spe trum of the pseudo wave fun tion, and have to be veried with VAMP (see [18).
The lines after
Energy of next bound state

show the energy of the next bound state assuming a frozen ore. Following the lines
error of pseudopotential for different energies

the error of the pseudopotential at different energies around the referen e energy is printed. For ultrasoft or fa torized KB
potentials these lines are not very important (and a tually in orre t), so use them only to judge the a ura y of norm onserving
PP. Even in this ase plotting the logarithmi derivative is more onvenient.

11.7 FOUROUT le

The rst part of the FOUROUT le shows the parameters read from the PSCTR and PSEUDO le. Next progress for the
al ulation of the logarithmi derivatives of the AE-potential are shown. Important are the line:
Non-lo al part US
number of points used
outmost radius
distan e between Q-points
maximum Q-points written on
l
2
2
1

<w|V|w>
-.10385E+01
-.10736E+01
.20284E+00

NQNL = 100
RMAX =
3.0000
DELQNL=
.0950
file
(
3.80x

<w|V V|v>
.51783E+01
.50350E+01
.71058E-01

9.50)

Strength
-4.986187
-4.689804
.350314

These lines give some information on the fa torization of the PP, and on the strength of the non lo al proje tion operators. The
values given in the Column Strength should not bee to large (espe ially large positive values might result in ghost states).
Next the matri es Q , B and D as dened in Vanderbilds paper are written out (see [18, 12, 8). The matrix Q should be
very similar to the values following
ij

ij

ij

Q all-ele tron should be equal Q(I,J)

D must be almost hermitian.
The se tion
ij

Depletion harge

ij

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143

THE PSEUDOPOTENTIAL GENERATION PACKAGE

is only of interest for perturbation theory.

Se tion
Uns reening of D

shows the effe t of uns reening the non lo al part of the PP.
Se tion
Optimization of the real spa e proje tors

gives very important information on the optimized real spa e proje tors. First QCUT and QGAM is written out and onverted
to eV. Che k these values on e again. Next results for the optimization of ea h proje tor are written out.
l
2
2
1

X(QCUT) X( ont)
41.262
41.208
-6.651
-6.643
.768
.769

X(QGAM) max X(q)

-.026 46.785
.005
6.966
-.002
3.659

W(q)/X(q)
.32E-03
.49E-03
.73E-03

e(spline)
.15E-05
.18E-05
.12E-05

X(QCUT) is the value of the proje tion operator at QCUT, X( ont) the new value after the optimization (should be equal
X(QCUT)), X(QGAM) is the value of the optimized proje tion operator at QGAM (should be lose to 0). W(q)/X(q) is the
approximate error of the real spa e optimized proje tion operator. This value should be smaller than 10 3 , otherwise serious
errors have to be expe ted.
Next information about the FFT of the lo al potential, the uns reening harge density (i.e. the atomi harge density) and
the partial ore harge density are printed. Very important are the lines
estimated error in ...

...

Generally the error should be smaller than 10 6 .

11.8 DDE le

The DDE le ontains information about the logarithmi derivatives of the AE (i.e. exa t) wave fun tions
dfAE
d
e (r ) AE
f e (r) = lnfAE
(11.6)
e (r );
dr
dr
and the pseudo wave fun tions. The DDE le is written by the fourpot3 program. The rst line ontains a omment, the
se ond line the number of energies NE for whi h the logarithmi derivatives were al ulated. After the line
xlAE
e (r ) =

Core Pot

L =

.00000

-.34032

NE + 1 data pairs follow. The rst ontrol line (Core Pot ...) ontains the l-quantum number and the referen e energy in

Rydberg. The rst value of ea h data pair, following the ontrol line, supplies the energy, the se ond value the logarithmi
derivative of the AE l wave fun tion. Information about the non-separable pseudopotential follows after the line
Potential L =

.00000

-.34032

information about the fa torized Kleinman-Bylander or ultrasoft pseudopotential is printed after the lines
KBPotential L =

4.00000

.00000

A program for plotting the data points exists. This program is alled
drawdde

and requires erlgraph. No support for erlgraph will be given by our institute so do not ask for support. If you want to make
plots you an opy the program and hange it to use your own plot routines.

13

144

EXAMPLE PSCTR FILES

12 General re ommendations for the PSCTR les

If a very a urate pseudopotential has to be reated it is savest and simplest to reate 2 proje tors for ea h l-quantum number
and hose the trun ated AE-potential as lo al potential. As utoff radius use half the nearest neighbor distan e, and a relatively
small value for the utoff of the lo al potential. For Hg we have used the following referen e potential:
LULTRA =
RCLOC =
Des ription
l
E
2 .000
2 -.790
0 .000
0 -.400
1 .000
1 -.400

T
2.0
TYP
7
7
15
15
15
15

use ultrasoft PP ?
use i.e 2/3 of the radial utoff
RCUT
2.800
2.800
2.900
2.900
2.900
2.900

TYP
23
23
23
23
23
23

RCUT
2.900
2.900
2.900
2.900
2.900
2.900

This PP is mu h better than for example a standard BHS pseudopotentials, and the onvergen e speed is also reasonable. To
improve ef ien y it is possible to in rease the radial utoffs for the US-part in our example up to 3.2 a.u., and that one of the
norm onserving part to 3.0 a.u., without loss of a ura y.
Se ond, it is not always ne essary to in lude two proje tors per l-quantum number, for instan e there is no need to
make the s and p-part ultrasoft for the transition metals, and rst row elements do not require an a urate des ription of the
d-ele trons. Examples are given below.

13 Example PSCTR les

In this se tion we give examples for the PSCTR les for some typi al elements. the V RHFIN le are relatively easy to reate
and only the valen e referen e onguration is indi ated.
13.1

Potassium pseudopotential

Referen e Konguration: s1 p0 d 0
TITEL =K : NC R=4.6
RPACOR = -1.000
partial ore radius
RWIGS =
4.800
wigner-seitz radius
ICORE
RMAX
RDEP
QCUT

=
=
=
=

Des ription
l
E
0 .000
1 -.100
2 .150

0
lo al potential
5.500
ore radius for proj-oper
4.000
ore radius for depl- harge
2.100; QGAM =
4.200
optimization parameters
TYP
7
7
15

RCUT
4.600
4.600
3.000

TYP RCUT

Very simple PP, a urate norm onserving des ription for d was in luded, but is not really ne essary for K. Lo al potential is

s PP. Cutoffs for other similar metals might be obtained by s aling the used utoffs with the Wigner Seitz radius. Partial ore

is important and hanges dimer length by 2%. PP is optimized for a simulation of l-K with a utoff of 60 eV. Very a urate
al ulations would require 80 eV.
13.2

Vanadium pseudopotential

Referen e Konguration: s2 p0 d 3
s1 p4 an be used as well and does not hange the results.

13

145

EXAMPLE PSCTR FILES

TITEL =V : US
LULTRA =
T
RPACOR =
1.400
ICORE
RWIGS
DELQL
RMAX
QCUT

=
=
=
=
=

use ultrasoft PP ?
partial ore radius

0
lo al potential
2.800
Wigner
.020
grid for lo al potential
3.200
ore radius for proj-oper
3.500; QGAM =
7.000
optimization parameters

Des ription
l
E
0 .000
1 -.100
2 .000
2 -.300

TYP
7
7
7
7

RCUT
2.200
2.600
2.000
2.000

TYP
7
7
23
23

RCUT
2.200
2.600
2.600
2.600

The Wigner Seitz Radius is approximately 2.8 a.u., utoffs for other transition metals might be obtained by s aling the utoffs
by the ovalent radii, whi h an be found in any periodi table. s and p PP are norm onserving, s PP is lo al. d PP is ultrasoft
with 2 referen e energies. Partial ore orre tions are sele ted, and are important for the transition elements at the beginning
of the row. The utoff for the s PP was made as small as possible without reating a node in the s wave fun tion (it is also
possible to set ITYPE to 15 and set R ut = 2:6 for the s part, but differen es are negligible). A node in the s PP must be
avoided, be ause the s PP is the the lo al potential (ICORE=0). The pseudopotential is real spa e optimized for a utoff of
160 eV for a simulation of liquid V. Very a urate al ulations would require approximately 200 eV.
13.3

Palladium pseudopotential

Referen e Konguration: s1 p0 d 9
TITEL =Pd : US
LULTRA =
ICORE
RWIGS
RMAX
QCUT

=
=
=
=

Des ription
l
E
0 .000
1 -.100
2 .000
2 -.600

use ultrasoft PP ?

0
lo al potential
2.900
wigner-seitz radius
3.000
ore radius for proj-oper
4.000; QGAM =
8.000
optimization parameters
TYP
15
7
7
7

RCUT
2.100
2.700
2.000
2.000

TYP
15
7
23
23

RCUT
2.100
2.700
2.700
2.700

The Wigner Seitz Radius is approximately 2.9 a.u., i.e. slightly large than in the previous example, therefore the utoffs where
in rease slightly. Partial ore orre tions are not ne essary for palladium, be ause it is lo ated at the end of the row. On e
again s utoff was made as small as possible without getting a node. The pseudopotential is real spa e optimized for a utoff
of 200 eV for a simulation of H on a Pd surfa e.
13.4

Carbon pseudopotential

Referen e Konguration: s2 p2 d 9
TITEL =C:
LULTRA =

ICORE =
RWIGS =

2
1.640

use ultrasoft PP ?
lo al potential
wigner-seitz radius

14

IMPORTANT HINTS FOR PROGRAMMERS

Des ription
l
E
0 .000
0 -.700
1 .000
1 -.700
2 -.300

TYP
7
7
7
7
7

RCUT
1.300
1.300
1.200
1.200
1.900

TYP
23
23
23
23
23

146

RCUT
1.900
1.900
1.900
1.900
1.900

RWIGS is the Wigner Seitz radius if empty spheres of the same size are in luded for diamond. This radius gives good
proje tion operators for the partial lo al DOS. NC d-PP is the lo al potential, s and p are US. This is a very soft PP requiring
only 270 eV utoff, it works well for bulk phases and surfa es. The a ura y an be improved making the utoffs smaller. We
have also used 1.4 instead of 1.9, but results are only marginally effe ted.
13.5

Hydrogen pseudopotential

Referen e Konguration: s1 p0
TITEL =H:
LULTRA =
RCORE =
RWIGS =
Des ription
l
E
0 .000
0 -.700
1 -.250

T
0.65
1.000
TYP
7
7
7

use ultrasoft PP ?
lo al potential
wigner-seitz radius
RCUT
0.800
0.800
0.800

TYP
23
23
23

RCUT
1.250
1.250
1.250

s and p are US, lo al potential is the trun ated AE-potential. Only one proje tor is suf ient for the unimportant p-PP.
Comment: Some people onsider H-pseudopotentials as a nonsense. Nevertheless this PP gives ex ellent des ription of
the bond length for the H2 dimer, and for H on C surfa es, and it requires only 200 eV.

14 Important hints for programmers

In VASP.4.X, the module pre must be in luded in all subroutines, and
USE pre

at the beginning of all subroutines. All real and omplex variables must be dened as REAL(q) and COMPLEX(q) (NEVER:
REAL or COMPLEX). The use of IMPLICIT NONE is strongly re ommended, but urrently not used in all subroutines. If
you do not use IMPLICIT NONE, you must use
IMPLICIT REAL(q) (A-H,O-Z)

to guarantee that all real variables have the orre t type. The IMPLICIT statement must be the rst statement after the USE
statement (some ompiler allow IMPLICIT statements somewhere else, but not all F90 ompiler do so). For instan e:
SUBROUTINE RHOATO(LFOUR,LPAR,GRIDC,T_INFO,B,P,CSTRF,CHTOT,CHDER)
USE pre
USE mgrid
USE pseudo
USE onstant
IMPLICIT REAL(q) (A-B,D-H,O-Z)
TYPE (type_info) T_INFO
TYPE (pot ar)
P(T_INFO%NTYP)
TYPE (grid_3d)
GRIDC
COMPLEX(q) CHTOT(GRIDC%RC%NP),CHDER(GRIDC%RC%NP)

14

IMPORTANT HINTS FOR PROGRAMMERS

147

COMPLEX(q) CSTRF(GRIDC%MPLWV,T_INFO%NTYP)
REAL(q)
B(3,3)
LOGICAL LFOUR,LPAR

Work arrays SHOULD be allo ated on the y with ALLOCATE and DEALLOCATE. DO NOT USE DYNAMIC F90 arrays
(ex ept for small performan e insensitive arrays). The dynami arrays are allo ated from the sta k and this an degrade
performan e by up to 20 In addition, it might happen that one runs out of sta k memory if large arrays are allo ated from the
sta k, unpredi table rashes are possible (at least on IBM workstations). ALLOCATE and DEALLOCATE uses the heap and
not the sta k and is therefore often saver.
All le must onform to the F90 free format. A small utility alled onvert an be found in the pa kage to onvert F77
style programs to F90 free format.
All subroutines should be pla ed in a MODULE so that dummy-parameters an be he ked during ompilation.
Input/Output (IO) should be done with extreme are, to allow later parallelisation. The following rules must be obeyed:
 Six lasses of information an be distinguished
debugging messages
general results
Noti ations (important results)
Warnings (strange behaviour, ontinuation possible)
Errors (user error, le an not be opened et .)
internal errors (absolute haos, internal in onsisten y)

 Debugging ode and messages might remain within the subroutines, and simply bra keted by

#ifdef debug
#endif

Unit * should be used to write debugging results.

 For less important output (general results) unit IO%IU6 must be used and before writing it must be he ked whether

IO%IU6 is >=0. (in the parallel version most nodes will have IO%IU6 set to -1).

 Noti ation and warnings should be written to unit IO%IU0, and before writing it must be he ked whether IO%IU0

is >=0. (in the parallel version most nodes will have IO%IU0 set to -1). Unit * must not be used for noti ations
and warnings.

 If the program omes to a point where ontinuation is impossible (errors, or internal errors) the program should STOP

and write why ontinuation is impossible. If program logi allows to determine that all nodes will ome to the same
STOP, then preferably only one node should report to unit IO%IU0. If this is not possible and whenever in doubt all
nodes should write an error status to the unit *.

 Defensive programming should be used whenever possible (i.e. input parameter he ked against ea h other). If a

subroutine nds an internal in onsisten y errors might be reported to unit * (internal error).

15

148

FAQ

15 FAQ
 Question: I an not ompile the parallel version of VASP under LINUX.

Mind that VASP will generally not link orre tly to mpi versions ompiled with g77/f77, sin e g77/f77 append two
unders ores to external symbols already ontaining one unders ore (i.e. MPI SEND be omes mpi send ). The portland group ompiler however appends one unders ore. Although the pgf90 ompiler has an option to work around this
problem, we yet faild to link agains mpi libraries generated for g77/f77. Hen e you must ompile mpi (mpi h and/or
lam) yourself. This is really easy and simple, if the ma hine has been set up properly (have a look at our makeles). If
the ompilation of mpi h and/or lam fails, VASP will almost ertainly not work in parallel on your ma hine, and we
strongly urge you to reinstall LINUX.
 Question: Why is the ohesive energy mu h large than reported in other papers.

Several reasons an be responsible for this:

First, VASP al ulates the ohesive energy with respe t to a spheri al non spin-polarised atom. One should however
al ulate the ohesive energy with respe t to a spin polarised atom. These orre tions are usually alled (atomi )
spin-polarisation orre tions, and they must be subtra ted manually from the al ulated ohesive energy al ulated by
VASP.
Se ond, many older al ulations report too small ohesive energies, sin e basis sets were often insuf ient. It is now
well a epted that the lo al density approximation overestimates the ohesive energy signi antly in many ases.
 Question: Whi h k-points should I use

For metalli system, k-point onvergen e is usually a riti al issue. There are a few general hints whi h might be
helpfull:
For hexagonal ells, Gamma entered k-point grids onverge mu h faster than other grids. In fa t, most meshes

that do not in lude the G point break the symmetry of the hexagonal latti e! Even with in reasing grid densities
the wrong results might be obtained.
Up to divisions of 8 (i.e. 8x8x1 for a surfa e) even Monkhorst Pa k grids whi h do not ontain the Gamma point,
performe better than odd Monkhorst Pa k grids (this does not apply to hexagonal ells, see above). In other words
one obtains better onverged results with even grids.
For adsorbates on surfa es, it is sometimes feasable to use only the k-points of the high symmetry Brillouine
zone, even if the adsorbate breaks the symmetry. These k-point grids an be generated by running VASP with a
POSCAR for whi h all adatoms have been removed. The resulting IBZKPT le an be opied to KPOINTS. For
onveni ene, the following k-point grids an be used for hexagonal ells:
Gamma entered 2x2
Automati ally generated mesh
2
Re ipro al latti e
0.00000000000000
0.00000000000000
0.50000000000000
0.00000000000000

0.00000000000000
0.00000000000000

1
3

Gamma entered 3x3

Automati ally generated
3
Re ipro al latti e
0.00000000000000
0.33333333333333
0.33333333333333

0.00000000000000
0.00000000000000
0.00000000000000

1
6
2

0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000

1
6
3
6

Gamma entered 4x4

Automati ally generated
4
Re ipro al latti e
0.00000000000000
0.25000000000000
0.50000000000000
0.25000000000000
Gamma entered 5x5

mesh
0.00000000000000
0.00000000000000
0.33333333333333
mesh
0.00000000000000
0.00000000000000
0.00000000000000
0.25000000000000

15

149

FAQ
Automati ally generated
5
Re ipro al latti e
0.00000000000000
0.20000000000000
0.40000000000000
0.20000000000000
0.40000000000000
Gamma entered 6x6
Automati ally generated
7
Re ipro al latti e
0.00000000000000
0.16666666666667
0.33333333333333
0.50000000000000
0.16666666666667
0.33333333333333
0.33333333333333

mesh
0.00000000000000
0.00000000000000
0.00000000000000
0.20000000000000
0.20000000000000

0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000

1
6
6
6
6

0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000

1
6
6
3
6
12
2

mesh
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.16666666666667
0.16666666666667
0.33333333333333

For ubi surfa e ells, the following k-points an be used:

Monkhorst Pa k: 2x2x1
1
Re ipro al latti e
0.25000000000000

0.25000000000000

0.00000000000000

Monkhorst Pa k: 4x4x1
3
Re ipro al latti e
0.12500000000000
0.37500000000000
0.37500000000000

0.12500000000000
0.12500000000000
0.37500000000000

0.00000000000000
0.00000000000000
0.00000000000000

4
8
4

Monkhorst Pa k: 6x6x1
6
Re ipro al latti e
0.08333333333333
0.25000000000000
0.41666666666667
0.25000000000000
0.41666666666667

0.08333333333333
0.08333333333333
0.08333333333333
0.25000000000000
0.25000000000000

0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000

4
8
8
4
8

Monkhorst Pa k: 8x8x1
10
Re ipro al latti e
0.06250000000000
0.18750000000000
0.31250000000000
0.43750000000000
0.18750000000000
0.31250000000000
0.43750000000000
0.31250000000000
0.43750000000000
0.43750000000000

0.06250000000000
0.06250000000000
0.06250000000000
0.06250000000000
0.18750000000000
0.18750000000000
0.18750000000000
0.31250000000000
0.31250000000000
0.43750000000000

0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000
0.00000000000000

4
8
8
8
4
8
8
4
8
4

 Question Why is onvergen e to the ioni groundstate so slow ?

In general onvergen e depends on the eigenvalue spe trum of the Hessian matrix (se ond derivative of the energy with
respe t to positions). Roughly speaking the number of steps equals
N=

re

max

emin

15

150

FAQ

if a onjugate gradient, or Quasi-Newton algorithm is hosen. If a good stru tural start guess exists, the best onvergen e
an be obtained with IBRION=1 and NFREE (number of degrees of freedon) set to a reasonable value. If the initial start
guess is bad, it is sometimes required to use the safer onjugate gradient algorithm.
A very important point on erns the required a ura y of the ele troni degrees of freedom. If the eigenvalue spe trum
of the Hessian matrix is small, EDIFF an be rather large (EDIFF= 1E-3). However if the eigenvalue spe trum is broad,
EDIFF must be set to a smaller value EDIFF=1E-5, sin e otherwise the slowly varying degrees of freedom an not be
a urately determined in the Hessian matrix. If no onvergen e is observed for IBRION=1, try to de rease EDIFF.
 Question: I see unphysi al oszillations and negative values for the hargedensity in the va uum. Is VASP not able to

give reliable results in the va uum ?

VASP gives reliable results, but things are ompli ated by several issues:

>0, when onsidering the wavefun tions in the va uum. ISMEAR > 0 an ause negative
o upan ies lose to the Fermi-level, and sin e states at the Fermi-level de ay slowest in the va uum, the harge
density in the va uum might be negativ (energies are not effe ted by this, sin e the wavefun tions in the va uum
do not ontribute signi antly to the energy).
The harge density of self onsistent al ulations might have negative values in the va uum, sin e the mixer is
very insensitive to the harge density in the va uum. It is better to set LPARD=.TRUE. and all VASP a se ond
time. The generated CHGCAR le ontains the hargedensity al ulated dire tly from the wavefun tions.
In VASP, pseudo harge density omponents from unbalan ed latti e ve tors are set to zero: although the harge
density is initially al ulated in real spa e and therefore positive denite, it is modied then in re ipro al spa e,
and Fourier transformed ba k to real spa e. The nal harge density has small os illations in the va uum.
To avoid this problem, use FFT grids that avoid wrap around errors (PREC=A urate). The problem an also be
redu ed by in reasing the energy utoff.
Ultrasoft pseudopotentials require a se ond support grid. In VASP.4.4.4 and older version, harge density omponents from unbalan ed latti e ve tors are also zeroed on the se ond support grid, ausing additional small
os illations in the va uum. This problem is removed in VASP.4.5 and in VASP.4.4.5. In VASP.4.4.5 the ag DVASP45 must be spe ied in the CPP line of the makele before ompiling the VASP ode. Total energies
might however hange by a fra tion of a meV.
Question: I am running mole ular dynami s and observe a large drift in the total energy, that should be onserved.
Three reasons an hamper the energy onservation in VASP. i) First the ele troni onvergen e might not be
suf iently tight. It is often ne essary to de rease the toleran e to 10 6 or 10 7 to obtain ex ellent energy onservation. Alternatively NELMIN an be set to values around 6.
ii) The se ond reason is an insuf iently a urate real spa e proje tion. This usually auses a slightly spiky and
dis ontinuous total energy. If you observe su h a behavior, you have to improve ROPT, or set REAL=.FALSE.
iii) Finally, onsider redu ing the time step.
The following graph illustrates the behavior for a small liquid metalli system (Ti). Please mind, that redu ing
ROPT from -0.002 to -.0005 (LREAL=.A.) had the same effe t as using LREAL=.F.

Avoid, ISMEAR

 Question: I am running VASP on a SGI Origin, and the simple ben hmark (ben hmark.tar.gz) fails with

lib-4201 : UNRECOVERABLE library error

A READ operation tried to read past the end-of-re ord.
En ountered during a dire t a ess unformatted READ from unit 21
Fortran unit 21 is onne ted to a dire t unformatted unblo ked file:
"TMPCAR" IOT Trap
Abort ( ore dumped)

Answer: VASP extrapolates the wave fun tions between mole ular dynami s time steps. To store the wave fun tions
of the previous time steps either a temporary s rat h le (TMPCAR) is used (IWAVPR=1-9) or large work arrays are
allo ated (IWAVPR=11-19). On the SGI, the version that uses a temporary s rat h le does not ompile orre tly, and
hen e the user has to set IWAVPR to 10.
 Question: The parallel performan e of VASP is not as good as expe ted!

What do you mean by performan e was not as expe ted ? Matter of fa t, you an never obtain the same s aling on a
P3/P4/Athlon XP based workstation luster as on the T3D. The T3D was a very very slow ma hine (by todays standard)

15

151

FAQ

-58.12
-58.14
-58.16

default
EDIFF=1E-7
EDIFF=1E-7, t/2
EDIFF=1E-7, LREAL=.F., t/2
EDIFF=1E-7, LREAL=.F.

-58.18
-58.2
-58.22
50

100

150

200

Figure 5: Energy onservation for a liquid metalli system for various setting.
equipped with an extraordinarily fast network (that's what made the pri e of the T3D). A Gigabit network has roughly
the same overall performan e as the T3D (Gigabit has longer laten y, larger node-to-node bandwidth, but smaller total
aggregated bandwidth), but the P4 CPU is about 10 times faster than one T3D node. Additionally VASP was hot-spot
optimized arefully on the T3D.
Altogether VASP will run reasonable ef ient on up to 8-16 P4/Athlon XP type nodes (until k-point parallelization is
implemented)!
 Question: Why is the VASP performan e so bad on a dual pro essor ma hine?

It is a bad idea to run vasp on dual pro essor P3/P4/Athlon ma hines, sin e two CPU's with small a he have to share
the small memory bandwidth (P4 RD-RAMS RIMM based ma hines are an ex eption). If you run two serial VASP
jobs on su h a ma hine, the performan e already drops by 20 to share additionally one Gigabit ard whi h makes things
even worse (the argument, that these two CPUs an ex hange data faster, is irrelevant, sin e most of the data ex hange
is not between the two lo al CPU's).
 Question: We are using the LINUX kernel X.X.X and LAM/MPICH X.X.X but VASP fails to run.

First, it must be emphasized that we do NOT SUPPORT VASP on parallel ma hines (in parti ular LINUX lusters).
This is learly spelled out in the manual. One reason for this poli y is that LINUX systems are too heterogeneous to
foresee all possible problems. Most problems are in fa t not VASP related but related to very simple basi mistakes
made by the system administrator, or ompli ated in onsisten ies between the LINUX kernel and the LAM/MPICH
installation, or the ompilers and the installed MPICH/LAM version. Su h problems an not be solved by us!
But there is no reason to put off qui kly: things have ertainly improved a lot in the last few years, and parallel
omputing is still an area were one kernel/LAM/MPICH upgrade an make a huge differen e (both to the better or,
unfortunately, to the worse).
Some ommon failures o urring during the installation of MPICH/LAM should be highlighted:
the ompilation of MPICH/LAM fails:

Certainly not a problem we an solve for you. Please onta t the MPICH/LAM developers.
VASP fails to link properly:
Make sure that MPICH/LAM was ompiled with the same ompiler as used for VASP. Try to adhere stri tly to
the guidelines in our vasp.4.X makeles.
In parti ular, it is not possible to link with g77/f77 ompiled MPICH/LAM routines, sin e g77/f77 appends two
unders ores to MPI XXXX alls, whereas if and pgf90 append only one. Also make sure that the f90 linker uses
the proper libraries. This an be a hived usually by using mpif90 or mpif77 as linkers instead of f90. But one
needs to make sure that the proper mpif77 front-end is alled (try to in lude the option -v verbose upon alling
mpif77). This an be a parti ular problem on some LINUX installations (SUSE), that install a mpif90 and mpif77
ommand. Type whi h mpif90 or whi h mpif77 to determine whi h front-end you are using.

15

FAQ

VASP fails to exe ute properly:

152

LAM requires a daemon to run. It is essential to use a VASP exe utable and LAM daemon ompiled using the
same LAM distribution! The problem is related to the one already dis ussed in the previous se tion.
The use of s aLAPACK is NOT en ouraged, sin e it is a tri ky and dif ult task to ompile s aLAPACK properly.
Furthermore, makeles for s aLAPACK are not distributed with either s aLAPACK, LAM/MPICH or vasp. One
reason for this is that the makeles depend to some extend on the LAM/MPICH version, on the lo ation of the
libraries, on the pre isse LINUX distribution et . et . Additionally, on most lusters the performan e gains due
to s aLAPACK are very modest for VASP, sin e VASP relies mostly on it's own iterative matrix diagonalisation
routines. Therefore, you an safely ompile VASP without s aLAPACK, if the s aLAPACK support fails to work.
If you have done everything orre tly, and VASP still fails to exe ute... well, then, you will need to sti k to the
serial version, or seek professional support from a ompany distributing or maintaining parallel LINUX lusters.
I adsorb, an ioni spe ies e.g. O on an insulating surfa e. To sele t a spe i harge state, I have in reased the
number of ele trons by one ompared to the neutral system. Now, I have no lue how to evalute the total energy
properly (i.e. are there onvergen e orre tions).
A tually, you MUST NOT set the number of ele trons manually for a slab al ulation. I.e., when you al ulate
the slab-O system you are not allowed to sele t a spe i harge state for the oxygen ion, by in reasing the
number of ele trons manually. Spe i harge state al ulations make sense only in 3D systems and for luster
al ulations.
If you ondu t the al ulations properly, i.e. if your slab is large enough and the lateral dimension (x,y) of your
surfa e is large enough the energy should onverge to the proper value, i.e. the O should a quire the orre t harge
state automati ally.
Reason: If you set the number of ele trons in the INCAR le for a slab al ulation you end up with a harged
slab. The ele trostati energy of su h a slab is however only onditionally onvergent and worse, in pra ti e, even
innite (BASIC, BASIC ELECTROSTATICS). Therefore, no method whatsoever exists to orre t the error in the
ele trostati energy. E.g. the energy onverges towards innity, when the va uum width is in reased. You an try
to validate this, by simply in reasing the va uum width in VASP for a harged slab. You will nd that the energy
in reases or de reases linearly with the va uum width.
Well, there is maybe one method that an surmount the aforementioned problem. You an harge the slab and in rease systemati ally the distan e between the O- spe ies (by in reasing the lateral dimensions of your super ell)
at a xed va uum width, and nally extrapolate the energies towards innite lateral distan es. The energy should
onverge towards the orre t value as 1/d , where d is the distan e between the adsorbed spe ies. This might yield
a onverged value. The point is that, as I mentioned above, the ele trostati energy is only onditionally onvergent for the ase of a harged slab/system, and results depend on how you evaluate the limit towards innity.
However, to the best of my knowledge, this has not been done or attempted hereto (and therefore we an not assist
you on that issue).

153

REFERENCES

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