Au4 25ryd Relax 2 2

&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
& This job was run on not implemented

& This job was run on host: not implemented
& ============================================================ &
& &
& Welcome to: &
& &
& D A C A P O &
& &
& The plane wave - pseudopotential program &
& &
& Version: &
& $Name: $ ($Date: 2004/10/07 07:51:06 $) &
& &
& ============================================================ &
& &
& Recent contributors: &
& &
& 2002- J. Rossmeisl (Electrostatic Decoupling) &
& 1999- A. Christensen (Fortran90 modularization, &
& netCDF interface ) &
& 1999- T. Bligaard (Fortran90) &
& 1996 Y. Morikawa (Constrained dynamics) &
& 1996 A.C.E.Madsen (MD min) &
& 1996- L.B.Hansen (core corr.) &
& 1996 L.Bengtsson (fast selfconsis. occ.s, &
& power expansion method) &
& 1995 J.J.Mortensen (selfconsis. GGA) &
& 1995- O.H.Nielsen (parallellization + opt.) &
& 1990- B.Hammer &
& &
&
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FILE_IO: Reading netCDF formatted input from file: ./tmp3dcNa5

FILE_IO: Writing netCDF formatted output to file Au4-25ryd-relax-2-2.nc
FILE_IO: Stopfilename: stop
Structure: lattice scaling factor = 1.00000000

Structure:-----------------------------------------------------------
Structure: unit cell A (lattice vectors coloumnwise) :
Structure: A1 A2 A3
Structure: x 12.00000000 0.00000000 0.00000000 Angstroem
Structure: y 0.00000000 12.00000000 0.00000000 Angstroem
Structure: z 0.00000000 0.00000000 8.50000000 Angstroem
Structure:-----------------------------------------------------------
Structure: recipical unit cell B (vectors coloumnwise, A B^t = 2 Pi)
Structure: B1 B2 B3
Structure: kx 0.52359878 0.00000000 0.00000000 1/Angstroem
Structure: ky 0.00000000 0.52359878 0.00000000 1/Angstroem
Structure: kz 0.00000000 0.00000000 0.73919827 1/Angstroem
Structure:-----------------------------------------------------------
Structure: Number of atoms (nions) : 4
Structure: Number of different atoms (nspec) : 1
Structure: Internal atom mapping: -> ALL INFO IN THIS FILE REFERS TO THIS ATOM
ORDER <-
Structure: atom# <-> (species, number)
Structure: 1 1 1
Structure: 2 1 2
Structure: 3 1 3
Structure: 4 1 4
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions in scaled coordinates (u,v,w)
<<
Structure: atom# Z u v w motion
constraints
Structure:-------------------------------------------------------------------------
Structure: 1 79 0.01783867 -0.10043950 0.02226471 1.000 1.000
1.000
Structure: 2 79 0.13788750 -0.27343392 0.06090518 1.000 1.000
1.000
Structure: 3 79 0.00036425 0.12005275 -0.02804565 1.000 1.000
1.000
Structure: 4 79 -0.18288025 0.00298150 -0.00830518 1.000 1.000
1.000
Structure:-------------------------------------------------------------------------
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions/velocities in cartesian coordinates
<<
Structure: atom# Z x y z initial velocity
Structure: [Angstroem] [Angstroem/fs]
Structure:-------------------------------------------------------------------------
Structure: 1 79 0.21406400 -1.20527400 0.18925000 0.000 0.000
0.000
Structure: 2 79 1.65465000 -3.28120700 0.51769400 0.000 0.000
0.000
Structure: 3 79 0.00437100 1.44063300 -0.23838800 0.000 0.000
0.000
Structure: 4 79 -2.19456300 0.03577800 -0.07059400 0.000 0.000
0.000
Structure:-------------------------------------------------------------------------
Structure:
Structure: Minimum distance between any two atoms (Angstroem) : 2.548
Structure: Mimimum distance found between atom 2 and atom 1 (for box repetition
0 0 0)
Structure:
Structure: no spherical constrained pair was found
tmp_read: ------------------------- input summary -------------------------

tmp_read: nspin = 1 (spin polarized calc = 2)
tmp_read: nbands = 28 (bands in calculation)
tmp_read: iscxc = 3 [ XC Functional = PW91 (Perdew Wang 91) GGA]
tmp_read: nsymax = 6 (maximum number of symmetries applied)
tmp_read: idebug = 0 (debugging level)
tmp_read: ------------------------------------------------------------------
PAD: ecut (wave function cutoff) = 340.1000 eV

FFT: Double grid not used
PAD: ecut (wave function cutoff) = 340.1000 eV
PAD: ecut (dense grid cutoff) = 340.1000 eV
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(WaweFct): 74x 74x 52
PAD: Number of G-vectors (ngdens) below 4*ecut : 139479
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(Density): 74x 74x 52
PAD: Number of G-vectors (ngdens) below 4*ecut : 139479
FFT: Using default minimum soft grid ( 80x 80x 56)
FFT: Using default minimum dense grid ( 80x 80x 56)
SYM: There are 16 point operations in the lattice point group
SYM: There are 1 point operations in the space group
SYM: The identity: 1
SYM: Number of 2-fold operations: 0
SYM: Needed are 0 generators:
SYM: The inversion is not contained in the space group
SYM: The k-point set will be reduced via the time inversion symmetry
SYM:
KPT: KpointSetup % gridtype = MonkhorstPack
KPT: Using MonkhortsPack grid ( 1 1 2 )
KPT: k-points in the irriducible Brillouin zone (nkprun) : 1
KPT: ----------------------------------------------------------
KPT: k-point k-point in units of k-point
KPT: number B1 B2 B3 weigth
KPT: ----------------------------------------------------------
KPT: 1 0.000000 0.000000 -0.250000 1.000000
KPT: ----------------------------------------------------------
KPT:
KPT: Chadi-Cohen asymptotic error estimate: 0.001771581815
KPT: (see PRB 8, 5747 (1973); 13, 5188 (1976))
KPT: nkpmem : 1
PAD:
PAD: Nominal # of PW Average # of PW Max # of PW
PAD: for this cutoff in k-point set in k-point set
PAD: 17432.3379 17406.0000 17406
PAD:
PAD: Plane waves of E_kin below 25.00 Ryd = 340.10 eV accepted
PAD: Effective E_kin for plane waves 24.97 Ryd = 339.76 eV
call allocate_van_us_data
setuop:
setuop: ------ Task / iteration control ---------
setuop:
setuop: Ion dynamics type : Relaxation
setuop: Internal ion dynamics method: ConjugateGradient
setuop: dynamics time step = 1.000000 fs
setuop: ConvergenceControl - niter = 1000000 (max main loop iterations)
setuop: ConvergenceControl - uppcpu = 1.00 hours (cpu time hard limit)
setuop: ConvergenceControl - criteria for breaking electronic minimization:
setuop: ConvergenceControl - Absolute energy convergence = 0.10D-05
setuop: ConvergenceControl - Absolute density convergence = 0.10D-03
setuop: ConvergenceControl - Absolute occupation convergence = 0.10D-02
setuop: ConvergenceControl - Repeated convergences = 1
setuop: ConvergenceControl - Max absolute force change = 0.100000 eV/A
setuop: ConvergenceControl - Max relative force change = 0.050000
setuop: ConvergenceControl - criteria for stopping ionic motion:
setuop: ConvergenceControl - Max force below = 0.020000 eV/A
setuop: Using eigsolve to diag. the hamiltonian
setuop: Occupation statistics type = FermiDirac
setuop: FermiTemperature = 0.050000 eV
setuop: ndiapb = 2 (diagonalizations per band)
setuop: dipole correction: off
setuop:
setuop: ------ printout setup ---------
setuop:
setuop: Print spatial quantity: None
setuop: Electronic work function not printed
setuop: Atom projected DOS not printed
setuop:
setuop: ------ atomic characteristics -------
setuop:
setuop: ----------------------------------------------------------------
setuop: species chemical friction dynamic mass
setuop: number symbol [0..1] [u]
setuop: ----------------------------------------------------------------
setuop: 1 Au 0.500000 3.000000
setuop: ----------------------------------------------------------------
PSP: pseudo-potential file for specie 1 :
/home/molina/psp/Au_us_gga.pseudo
============================================================
| PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 |
| pseudo potential version 7 0 0 |
------------------------------------------------------------
| Au (US s-loc) Perdew Wang 1991 EXCHANGE-CORR |
| Z(nuclear) = 79. Z(valence)( 1) = 11. |
| Non linear core correction included: yes |
| Core radius non lin core corr.(RPCOR) = 1.20000 a.u.|
| ATOMIC ENERGY = -101.676365574 Ry |
| Self consistent all electron atomic config: |
| INDEX ORBITAL OCCUPATION ENERGY(Ry) |
| 1 520 10.00 -0.665489336 |
| 2 600 0.00 -0.544435051 |
| 3 610 1.00 -0.134645046 |
| Radii for conservation of augmentation charge moments: |
| RINNER(a.u.) = 1.1000 1.1000 1.1000 1.1000 1.1000 |
| (see Phys Rev B 47 10142 (1993), Eq.28) |
| NEW GENERATION SCHEME: |
| Partial wave set used to generate projectors: |
| Number of radial partial waves (NBETA) = 3 |
| Number of radial gridpts per wave (KKBETA) = 747 |
| Pseudiz. radius for the local pspot (RCLOC) = 2.37 a.u.|
| Partial wave set for generating the pseudopot: |
| IBETA L EPSILON(Ry) RCUT(a.u.) |
| 1 1 -0.134646112 2.37 |
| 2 2 -0.665488058 2.00 |
| 3 2 0.000000000 2.00 |
============================================================
NCORE: 1 16.37486041136640
Number of different projectors : 13
Number of projectors : 52
PSP: Valence-Z 11.0000
PSP: Core-alpha 369.8982
setuop: Unit cell is charge neutral
setuop: Unit cell contains: 44 electrons
setuop:
setuop: netCDF output control
setuop: Output WaveFunction to NetCDF file
setuop: Output ChargeDensity to NetCDF file
setuop: Eff. Potential not writen to NetCDF file
setuop: Electrostatic potential written to NetCDF file after convergence
setuop: Stress tensor is not written to NetCDF file
setuop: ----------------------------------------------------------------
WFG: wavefunction array type = complex*16
density_mixing: Updating charge using Pulay mixing

density_mixing: ChargeMixing method : using default method
density_mixing: ChargeMixing method :
density_mixing: Pulay
density_mixing: noldrd = 10 (charge mixing history)
density_mixing: denmix = 0.100000 (Pulay mixing coefficient)
density_mixing: GvectorFactor 1.000000
density_mixing: Using linear mixing (No Kerker preconditioning)
DAM 17448 0.001657 0.539241 37.541834
WFG: could not read wave-function from netCDF set
WFG: assumes this is a new calculation
FFTW : Setup grid 1 80 80 56
NCORE: Warning : negative or imaginary core charge -1.4393206460262684E-003
8.8095636186996131E-014
WFG: 36 atomic wavefunctions used to initialize wavefunctions
WFG: Setup initial potential
WFG: Start loop over atoms
WFG: init wavefunction nsp = 1 natm = 1
------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 1 <<<<<<<<<<<<<<<<<<<<
------------------------------------------------------------------
8.8095636186996131E-014
damden: setup new d-matrix
TR2 -5125.120003 0.000000 -25.633911 -3310.173491 -1764.838365
0.000000 -103.296130 53.187983 0.000000 -25.633911 25.633911
3310.173491 -2690.289692 0.000000 -5125.120003 -5125.120003 0.000000
EIGSLV: Eigsolve was called with the following parameter:
EIGSLV: lgenev: T
EIGSLV: n: 17406
EIGSLV: m: 28
EIGSLV: ldpsi: 17406
EIGSLV: blocksize: 28
EIGSLV: maxiter: 2
EIGSLV: max subsp. dim: 56
EIGSLV: tolerance: 1.0000000000000000E-004
TR0 E(free) E(kin) E(pot) E(hac) E(xcc) E(vnl)
E(ewa) E(alp) E(eig) E(ext) E(zero) E(tot)
E(dipc)
EXC Exc_pz Exc_gga Exc_vwn Exc_pbe Exc_revPBE Exc_RPBE
TR1 -5564.256808 1465.674106 -25.633911 -3310.173491 -1764.838365
0.000000 -103.296130 53.187983 -439.136806 0.000000 -5564.256808
-5564.256808 0.000000
EXC -2652.865506 -2690.289692 -2653.950909 -2679.973169 -2683.508239
-2684.842795
TOT: CPU time Total energy
TOT: LDA GGA LDA
TOT: PerdewZunger PerdewWang91 VosWilNus
TOT: CPU time non-selfcons selfcons non-selfcons
TOT: seconds eV eV eV
DFT: CPU time Total energy
DFT: LDA GGA-II PBE revPBE
RPBE98
DFT: VoskoWilkNus PerdewWang91 PerdewBurkeE PBE_kap=1.245
PBE_0.804exp
DFT: CPU time non-selfcons selfcons non-selfcons non-selfcons non-
selfcons
DFT: seconds eV eV eV eV
eV
TOT: 66.6 -5526.8326 -5564.2568 -5527.9180
DFT: 66.6 -5527.9180 -5564.2568 -5553.9403 -5557.4754
-5558.8099
FOR: Ion F_x F_y F_z
FOR: # eV/A eV/A eV/A
FOR: 1 -0.6286271 0.9422266 -0.1214351
FOR: 2 -1.4055694 2.0835487 -0.3453670
FOR: 3 -1.2878652 -2.8701693 0.4230845
FOR: 4 3.1843249 0.0163067 0.0675790
convergence:
convergence: Change in
convergence: Density Occup. Energy |F| dF/F |Abs.
force|
convergence: 0.000000 0.000000 -5564.256808446 5.287 1.000 5.287
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 1042.141853
TR1 -5562.895265 1465.035719 -12.562322 -3328.606594 -1764.325654
0.000000 -103.296130 53.187983 -419.854871 0.000000 -5562.895265
-5562.895265 0.000000
EXC -2653.266986 -2690.582353 -2654.371081 -2679.973169 -2683.508239
-2684.842795
TOT: 79.1 -5525.5799 -5562.8953 -5526.6840
DFT: 79.1 -5526.6840 -5562.8953 -5552.2861 -5555.8212
-5557.1557
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 1042.141853 0.000000 1.361543564 36.016 1.171 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 666.555752
TR1 -5561.502133 1456.559682 28.016195 -3385.223514 -1763.077913
0.000000 -103.296130 53.187983 -363.092493 0.000000 -5561.502100
-5561.502066 0.000000
EXC -2654.283819 -2691.352436 -2655.376505 -2679.973169 -2683.508239
-2684.842795
TOT: 90.5 -5524.4335 -5561.5021 -5525.5262
DFT: 90.5 -5525.5262 -5561.5021 -5550.1228 -5553.6579
-5554.9925
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 666.555752 0.000079 1.393199050 0.000 0.000 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 205.983324
TR1 -5561.549495 1461.459283 13.181896 -3370.508351 -1763.199815
0.000000 -103.296130 53.187983 -377.733181 0.000000 -5561.549494
-5561.549493 0.000000
EXC -2653.457492 -2690.519012 -2654.558866 -2679.973169 -2683.508239
-2684.842795
TOT: 102.0 -5524.4880 -5561.5495 -5525.5893
DFT: 102.0 -5525.5893 -5561.5495 -5551.0037 -5554.5387
-5555.8733
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 205.983324 0.000077 -0.047427155 0.000 0.000 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 151.280076
TR1 -5561.271488 1459.401686 32.589953 -3400.877182 -1762.367813
0.000000 -103.296130 53.187983 -347.918272 0.000000 -5561.271451
-5561.271414 0.000000
EXC -2653.797742 -2690.731793 -2654.880788 -2679.973169 -2683.508239
-2684.842795
TOT: 113.7 -5524.3374 -5561.2715 -5525.4204
DFT: 113.7 -5525.4204 -5561.2715 -5550.5128 -5554.0479
-5555.3825
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 151.280076 0.000090 0.278078744 0.000 0.000 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 32.482311
TR1 -5561.286608 1453.755489 44.007175 -3418.743394 -1761.796594
0.000000 -103.296130 53.187983 -330.637830 0.000000 -5561.286287
-5561.285965 0.000000
EXC -2654.271365 -2691.128107 -2655.351166 -2679.973169 -2683.508239
-2684.842795
TOT: 125.4 -5524.4295 -5561.2863 -5525.5093
DFT: 125.4 -5525.5093 -5561.2863 -5550.1313 -5553.6664
-5555.0010
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 32.482311 0.000924 -0.014550488 0.000 0.000 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 41.746435
TR1 -5561.228836 1455.393575 41.981231 -3419.293721 -1761.629622
0.000000 -103.296130 53.187983 -330.197078 0.000000 -5561.228702
-5561.228568 0.000000
EXC -2654.039546 -2690.856992 -2655.124712 -2679.973169 -2683.508239
-2684.842795
TOT: 137.2 -5524.4113 -5561.2287 -5525.4964
DFT: 137.2 -5525.4964 -5561.2287 -5550.3449 -5553.8799
-5555.2145
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 41.746435 0.000634 0.057397068 0.000 0.000 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 3.834165
TR1 -5561.225829 1456.044334 40.803555 -3417.799379 -1761.675252
0.000000 -103.296130 53.187983 -331.642882 0.000000 -5561.225744
-5561.225660 0.000000
EXC -2653.941651 -2690.769751 -2655.020166 -2679.973169 -2683.508239
-2684.842795
TOT: 148.9 -5524.3976 -5561.2257 -5525.4762
DFT: 148.9 -5525.4762 -5561.2257 -5550.4292 -5553.9642
-5555.2988
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 3.834165 0.000153 0.002907773 0.000 0.000 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.785939
TR1 -5561.227500 1456.291911 41.137596 -3418.056782 -1761.681056
0.000000 -103.296130 53.187983 -331.381391 0.000000 -5561.227438
-5561.227375 0.000000
EXC -2653.917530 -2690.744547 -2654.995044 -2679.973169 -2683.508239
-2684.842795
TOT: 160.6 -5524.4004 -5561.2274 -5525.4779
DFT: 160.6 -5525.4779 -5561.2274 -5550.4561 -5553.9911
-5555.3257
FOR: 1 1.6189879 -3.4130042 0.8080965
FOR: 2 7.9891312 -11.5129131 1.8288981
FOR: 3 9.2185857 16.8298471 -2.4450328
FOR: 4 -18.8160298 -1.8982378 -0.1792322
convergence: 0.785939 0.000065 -0.001715561 0.000 0.000 30.766
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.285903
TR1 -5561.228641 1456.548296 40.942814 -3417.849142 -1761.678934
0.000000 -103.296130 53.187983 -331.592307 0.000000 -5561.228585
-5561.228529 0.000000
EXC -2653.914885 -2690.740873 -2654.992438 -2679.973169 -2683.508239
-2684.842795
TOT: 173.6 -5524.4026 -5561.2286 -5525.4801
DFT: 173.6 -5525.4801 -5561.2286 -5550.4609 -5553.9960
-5555.3305
FOR: 1 -0.2663917 -0.6676774 0.3557770
FOR: 2 9.9713174 -14.4228577 2.2638602
FOR: 3 11.9952766 20.4080626 -2.9460481
FOR: 4 -23.2800557 -2.9736231 -0.1231467
convergence: 0.285903 0.000019 -0.001153803 8.108 0.214 37.856
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.245474
TR1 -5561.228401 1456.428059 41.791979 -3418.495671 -1761.680813
0.000000 -103.296130 53.187983 -330.943639 0.000000 -5561.228335
-5561.228270 0.000000
EXC -2653.978577 -2690.805782 -2655.056212 -2680.393739 -2683.868216
-2685.042632
TOT: 188.1 -5524.4011 -5561.2283 -5525.4788
DFT: 188.1 -5525.4788 -5561.2283 -5550.8163 -5554.2908
-5555.4652
FOR: 1 -0.0509420 -0.0484355 -0.0075051
FOR: 2 -0.0679343 0.0970690 -0.0046499
FOR: 3 -0.0618201 -0.0156717 -0.0009996
FOR: 4 0.1496683 -0.0126157 0.0087019
convergence: 0.245474 0.000027 0.000259262 38.029 177.777 0.214
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.040148
TR1 -5561.228348 1456.385058 41.920915 -3418.499546 -1761.687593
0.000000 -103.296130 53.187983 -330.932941 0.000000 -5561.228288
-5561.228227 0.000000
EXC -2653.990075 -2690.818318 -2655.067752 -2680.405869 -2683.879748
-2685.054251
TOT: 203.7 -5524.4000 -5561.2283 -5525.4777
DFT: 203.7 -5525.4777 -5561.2283 -5550.8158 -5554.2897
-5555.4642
FOR: 1 -0.0498752 -0.0431431 -0.0067309
FOR: 2 -0.0362670 0.0536466 0.0004768
FOR: 3 -0.0560773 0.0323735 -0.0054860
FOR: 4 0.1077871 0.0034650 0.0063763
convergence: 0.040148 0.000013 0.000043076 0.086 0.547 0.156
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.004807
TR1 -5561.228347 1456.381664 41.922013 -3418.610613 -1761.679252
0.000000 -103.296130 53.187983 -330.830214 0.000000 -5561.228286
-5561.228225 0.000000
EXC -2653.989271 -2690.816479 -2655.066979 -2680.403624 -2683.877380
-2685.051575
TOT: 219.3 -5524.4011 -5561.2283 -5525.4788
DFT: 219.3 -5525.4788 -5561.2283 -5550.8154 -5554.2892
-5555.4634
FOR: 1 -0.0492238 -0.0382461 -0.0109009
FOR: 2 -0.0550431 0.0839126 -0.0041757
FOR: 3 -0.0965211 -0.0490685 0.0065807
FOR: 4 0.1992845 0.0072457 0.0091817
convergence: 0.004807 0.000000 0.000001480 0.135 0.525 0.256
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.003385
TR1 -5561.228341 1456.370264 42.009976 -3418.632631 -1761.682150
0.000000 -103.296130 53.187983 -330.805289 0.000000 -5561.228279
-5561.228217 0.000000
EXC -2653.999817 -2690.827637 -2655.077537 -2680.414821 -2683.888502
-2685.062803
TOT: 235.0 -5524.4005 -5561.2283 -5525.4782
DFT: 235.0 -5525.4782 -5561.2283 -5550.8155 -5554.2891
-5555.4634
FOR: 1 -0.0465152 -0.0433495 -0.0090350
FOR: 2 -0.0194159 0.0354064 0.0038233
FOR: 3 -0.0600122 0.0057526 -0.0031648
FOR: 4 0.1331107 -0.0052822 0.0089413
convergence: 0.003385 0.000005 0.000008933 0.113 0.683 0.165
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000986
TR1 -5561.228339 1456.367791 41.993753 -3418.622160 -1761.681780
0.000000 -103.296130 53.187983 -330.816128 0.000000 -5561.228276
-5561.228214 0.000000
EXC -2653.998862 -2690.826603 -2655.076593 -2680.413724 -2683.887339
-2685.061597
TOT: 250.6 -5524.4005 -5561.2283 -5525.4783
DFT: 250.6 -5525.4783 -5561.2283 -5550.8154 -5554.2890
-5555.4633
FOR: 1 -0.0422254 -0.0481295 -0.0086410
FOR: 2 -0.0306877 0.0516302 0.0002880
FOR: 3 -0.0662993 -0.0079873 -0.0004785
FOR: 4 0.1479158 -0.0046963 0.0096247
convergence: 0.000986 0.000001 0.000002178 0.030 0.162 0.185
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000119
TR1 -5561.228338 1456.365733 41.993639 -3418.618863 -1761.682047
0.000000 -103.296130 53.187983 -330.819157 0.000000 -5561.228276
-5561.228214 0.000000
EXC -2653.998363 -2690.826110 -2655.076095 -2680.413222 -2683.886806
-2685.061067
TOT: 266.2 -5524.4005 -5561.2283 -5525.4783
DFT: 266.2 -5525.4783 -5561.2283 -5550.8154 -5554.2890
-5555.4632
FOR: 1 -0.0409442 -0.0500112 -0.0083951
FOR: 2 -0.0328286 0.0546317 -0.0006961
FOR: 3 -0.0647515 -0.0067987 -0.0000817
FOR: 4 0.1468204 -0.0050595 0.0097845
convergence: 0.000119 0.000000 0.000000173 0.005 0.027 0.185
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000105
TR1 -5561.228338 1456.367291 41.995667 -3418.616692 -1761.682322
0.000000 -103.296130 53.187983 -330.821052 0.000000 -5561.228276
-5561.228213 0.000000
EXC -2653.998477 -2690.826258 -2655.076205 -2680.413391 -2683.886981
-2685.061260
TOT: 281.8 -5524.4005 -5561.2283 -5525.4782
DFT: 281.8 -5525.4782 -5561.2283 -5550.8154 -5554.2890
-5555.4633
FOR: 1 -0.0425773 -0.0480958 -0.0084443
FOR: 2 -0.0278552 0.0481530 0.0005808
FOR: 3 -0.0604314 -0.0025943 -0.0008145
FOR: 4 0.1417778 -0.0070677 0.0095661
convergence: 0.000105 0.000001 0.000000877 0.012 0.067 0.177
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000036
TR1 -5561.228338 1456.370237 41.985741 -3418.611326 -1761.682162
0.000000 -103.296130 53.187983 -330.826579 0.000000 -5561.228276
-5561.228213 0.000000
EXC -2653.997272 -2690.824994 -2655.074998 -2680.412117 -2683.885693
-2685.059962
TOT: 296.0 -5524.4006 -5561.2283 -5525.4783
DFT: 296.0 -5525.4783 -5561.2283 -5550.8154 -5554.2890
-5555.4632
FOR: 1 -0.0423344 -0.0485583 -0.0083650
FOR: 2 -0.0309406 0.0526842 -0.0003518
FOR: 3 -0.0624969 -0.0074143 0.0000410
FOR: 4 0.1471410 -0.0069310 0.0096074
convergence: 0.000036 0.000000 -0.000000132 0.009 0.051 0.184
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000008
TR1 -5561.228338 1456.370530 41.987623 -3418.612459 -1761.682175
0.000000 -103.296130 53.187983 -330.825433 0.000000 -5561.228276
-5561.228213 0.000000
EXC -2653.997503 -2690.825231 -2655.075230 -2680.412354 -2683.885926
-2685.060196
TOT: 308.2 -5524.4005 -5561.2283 -5525.4783
DFT: 308.2 -5525.4783 -5561.2283 -5550.8154 -5554.2890
-5555.4632
FOR: 1 -0.0423742 -0.0484225 -0.0084243
FOR: 2 -0.0309689 0.0529546 -0.0004657
FOR: 3 -0.0622459 -0.0074966 0.0001011
FOR: 4 0.1470777 -0.0071702 0.0096662
convergence: 0.000008 0.000000 -0.000000002 0.000 0.003 0.184
STEP,FORCE step size(A) ResidualForce(eV/A) Energy(eV)
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: The conjugate gradient algorithm reports its qualitative
ICGRAD: using a letter+number code in column: exit
ICGRAD: Meaning of letter codes:
ICGRAD: pc : exited with conjugated predictor step
ICGRAD: ps : exited with steepest descent predictor step
ICGRAD: pr : exited with predictor step (conjugation seq. was reset)
ICGRAD: pn : exited with predictor step in same direction
ICGRAD: c- : exited with a corrector step
ICGRAD: **!: coordinates was tampered outside ICGRAD
ICGRAD: Step in configuration space is: step * smove * |sdir|
ICGRAD: where sdir is teh conjugated force vector.
ICGRAD: Meaning of number codes:
ICGRAD: 00 : at start
ICGRAD: 01 : predictor step, following a corrector move
ICGRAD: 1* : step was a corrector move
ICGRAD: 12 : parabolic projected min with accept. stepsize
ICGRAD: 13 : cubic projected min with accept. stepsize
ICGRAD: 14 : parabolic limit of cubic projected min with accept. stepsize
ICGRAD: 2* : step was constrained by maximal step size
ICGRAD: 22 : parabolic fit, but step constrained
ICGRAD: 23 : cubic fit, but step constrained
ICGRAD: 24 : parabolic limit of cubic projected, but step constrained
ICGRAD: 3* : step was too large - new trial step
ICGRAD: 32 : parabolic fit, but found too small smove
ICGRAD: 33 : cubic fit, but found too small smove
ICGRAD: 34 : parabolic limit of cubic projected, but found too small smove
ICGRAD: 4* : force/fit was inconsistent - generate extra trial
ICGRAD: 41 : fit invalid; present x was preferred over x_try; step adjusted
ICGRAD: 42 : fit invalid; x_try was preferred over x; step adjusted
ICGRAD: -1 : ..not so good
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: Key quantities at initialization:
ICGRAD: + initial number of nonzero force components = 12
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: accepted trial step
validate corrector
ICGRAD: step energy |force| energy |force| exit
step smove sdir_rot DE(fit/re |s*f/f|
ICGRAD:
ICGRAD: 1 -5561.22827550 0.183527 0.00000000 0.000000 ps
00 0.0096 1.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.001758 0.183527 -5561.228276
Ion123 1 1 1 0.01780484 -0.10047815 0.02225521 1.0 1.0 1.0
Ion123 2 2 1 0.13786278 -0.27339165 0.06090465 1.0 1.0 1.0
Ion123 3 3 1 0.00031456 0.12004677 -0.02804553 1.0 1.0 1.0
Ion123 4 4 1 -0.18276284 0.00297578 -0.00829428 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
8.7410906106940462E-014
TR1 -5561.233050 1456.453473 41.044051 -3418.621345 -1761.682042
0.000000 -102.354373 53.187983 -331.763167 0.000000 -5561.232996
-5561.232943 0.000000
EXC -2653.999362 -2690.826569 -2655.077091 -2680.413593 -2683.886956
-2685.061159
TOT: 328.7 -5524.4058 -5561.2330 -5525.4835
DFT: 328.7 -5525.4835 -5561.2330 -5550.8200 -5554.2934
-5555.4676
FOR: 1 -0.3226743 -0.3873216 -0.0515454
FOR: 2 -0.2431772 0.3990404 -0.0034564
FOR: 3 -0.5324775 -0.0906273 -0.0003787
FOR: 4 1.2198967 -0.0390958 0.0734831
convergence: 0.000000 0.000026 -0.004729801 1.321 0.878 1.504
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 1.981405
TR1 -5561.231054 1456.452394 41.393754 -3418.979281 -1761.678092
0.000000 -102.354373 53.187983 -331.407181 0.000000 -5561.230999
-5561.230944 0.000000
EXC -2654.011426 -2690.835166 -2655.091247 -2680.413593 -2683.886956
-2685.061159
TOT: 341.5 -5524.4073 -5561.2310 -5525.4871
DFT: 341.5 -5525.4871 -5561.2310 -5550.8094 -5554.2828
-5555.4570
FOR: 1 2.1603849 -2.7925380 0.4662941
FOR: 2 -2.1305103 3.2225895 -0.4866780
FOR: 3 -2.7049175 -3.8465110 0.5579294
FOR: 4 4.6019034 1.1007636 -0.0488474
convergence: 1.981405 0.000005 0.001999578 7.475 0.877 8.524
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 1.140779
TR1 -5561.228897 1456.289760 42.301579 -3419.900338 -1761.672138
0.000000 -102.354373 53.187983 -330.489909 0.000000 -5561.228835
-5561.228774 0.000000
EXC -2654.037808 -2690.862379 -2655.116432 -2680.413593 -2683.886956
-2685.061159
TOT: 354.0 -5524.4043 -5561.2288 -5525.4829
DFT: 354.0 -5525.4829 -5561.2288 -5550.7801 -5554.2534
-5555.4276
FOR: 1 2.1603849 -2.7925380 0.4662941
FOR: 2 -2.1305103 3.2225895 -0.4866780
FOR: 3 -2.7049175 -3.8465110 0.5579294
FOR: 4 4.6019034 1.1007636 -0.0488474
convergence: 1.140779 0.000017 0.002169341 0.000 0.000 8.524
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.128475
TR1 -5561.228825 1456.379304 41.942626 -3419.543016 -1761.675306
0.000000 -102.354373 53.187983 -330.843996 0.000000 -5561.228766
-5561.228708 0.000000
EXC -2654.019937 -2690.844956 -2655.098331 -2680.433584 -2683.906970
-2685.080559
TOT: 369.2 -5524.4037 -5561.2288 -5525.4821
DFT: 369.2 -5525.4821 -5561.2288 -5550.8174 -5554.2908
-5555.4644
FOR: 1 -0.1208657 -0.1758055 -0.0265646
FOR: 2 -0.1031540 0.1949223 -0.0008485
FOR: 3 -0.2016515 -0.0174281 0.0005510
FOR: 4 0.5501186 -0.0265086 0.0363400
convergence: 0.128475 0.000006 0.000066734 8.046 12.123 0.664
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.080598
TR1 -5561.228687 1456.367933 42.103414 -3419.708418 -1761.674900
0.000000 -102.354373 53.187983 -330.678857 0.000000 -5561.228625
-5561.228564 0.000000
EXC -2654.019392 -2690.844661 -2655.097363 -2680.432273 -2683.905433
-2685.079309
TOT: 386.5 -5524.4034 -5561.2286 -5525.4813
DFT: 386.5 -5525.4813 -5561.2286 -5550.8162 -5554.2894
-5555.4633
FOR: 1 -0.0346396 -0.0656065 -0.0081627
FOR: 2 -0.0433794 0.0612402 0.0004891
FOR: 3 -0.0478307 -0.0037310 -0.0007333
FOR: 4 0.1754451 -0.0137411 0.0127149
convergence: 0.080598 0.000007 0.000143441 0.454 2.150 0.211
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.020046
TR1 -5561.228665 1456.343043 42.080962 -3419.681149 -1761.675720
0.000000 -102.354373 53.187983 -330.705282 0.000000 -5561.228603
-5561.228541 0.000000
EXC -2654.017126 -2690.842660 -2655.094940 -2680.429901 -2683.902996
-2685.077005
TOT: 403.8 -5524.4031 -5561.2286 -5525.4809
DFT: 403.8 -5525.4809 -5561.2286 -5550.8158 -5554.2889
-5555.4629
FOR: 1 -0.0388207 -0.0394181 -0.0070729
FOR: 2 -0.0310322 0.0340364 0.0010090
FOR: 3 -0.0398122 0.0001401 -0.0016572
FOR: 4 0.1119539 -0.0112051 0.0087653
convergence: 0.020046 0.000004 0.000023508 0.076 0.541 0.140
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.015210
TR1 -5561.228640 1456.364030 41.927903 -3419.522630 -1761.677727
0.000000 -102.354373 53.187983 -330.861769 0.000000 -5561.228578
-5561.228516 0.000000
EXC -2654.008623 -2690.834369 -2655.086368 -2680.421454 -2683.894499
-2685.068585
TOT: 421.2 -5524.4028 -5561.2286 -5525.4806
DFT: 421.2 -5525.4806 -5561.2286 -5550.8157 -5554.2887
-5555.4628
FOR: 1 -0.0713692 -0.0485284 -0.0109855
FOR: 2 -0.0405227 0.0463491 0.0009023
FOR: 3 -0.0846670 -0.0069832 -0.0021995
FOR: 4 0.1576219 -0.0125608 0.0104988
convergence: 0.015210 0.000001 0.000024453 0.075 0.356 0.209
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.002209
TR1 -5561.228640 1456.378849 41.931569 -3419.525555 -1761.678024
0.000000 -102.354373 53.187983 -330.858548 0.000000 -5561.228579
-5561.228517 0.000000
EXC -2654.007123 -2690.832873 -2655.084858 -2680.419940 -2683.892971
-2685.067067
TOT: 438.5 -5524.4028 -5561.2286 -5525.4806
DFT: 438.5 -5525.4806 -5561.2286 -5550.8156 -5554.2887
-5555.4628
FOR: 1 -0.0507457 -0.0409202 -0.0093291
FOR: 2 -0.0268300 0.0402290 0.0009048
FOR: 3 -0.0620589 -0.0043758 -0.0011809
FOR: 4 0.1242295 -0.0117132 0.0092592
convergence: 0.002209 0.000003 -0.000001323 0.048 0.299 0.162
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.000416
TR1 -5561.228640 1456.369659 41.942523 -3419.533072 -1761.678045
0.000000 -102.354373 53.187983 -330.851012 0.000000 -5561.228579
-5561.228518 0.000000
EXC -2654.008769 -2690.834588 -2655.086505 -2680.421656 -2683.894702
-2685.068805
TOT: 456.2 -5524.4028 -5561.2286 -5525.4805
DFT: 456.2 -5525.4805 -5561.2286 -5550.8156 -5554.2887
-5555.4628
FOR: 1 -0.0428471 -0.0420548 -0.0102092
FOR: 2 -0.0208558 0.0463599 0.0010718
FOR: 3 -0.0537965 0.0007500 -0.0008604
FOR: 4 0.1257970 -0.0118258 0.0102574
convergence: 0.000416 0.000000 -0.000000830 0.015 0.097 0.159
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000219
TR1 -5561.228640 1456.368344 41.943815 -3419.533051 -1761.677992
0.000000 -102.354373 53.187983 -330.851085 0.000000 -5561.228579
-5561.228518 0.000000
EXC -2654.009703 -2690.835554 -2655.087440 -2680.422622 -2683.895680
-2685.069784
TOT: 473.3 -5524.4027 -5561.2286 -5525.4805
DFT: 473.3 -5525.4805 -5561.2286 -5550.8156 -5554.2887
-5555.4628
FOR: 1 -0.0412972 -0.0426456 -0.0094627
FOR: 2 -0.0237065 0.0467175 0.0007115
FOR: 3 -0.0517071 0.0004335 -0.0007875
FOR: 4 0.1251019 -0.0112973 0.0099206
convergence: 0.000219 0.000001 0.000000725 0.004 0.026 0.158
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000036
TR1 -5561.228640 1456.367369 41.947451 -3419.535969 -1761.677950
0.000000 -102.354373 53.187983 -330.848209 0.000000 -5561.228579
-5561.228518 0.000000
EXC -2654.010290 -2690.836159 -2655.088028 -2680.423228 -2683.896294
-2685.070397
TOT: 489.4 -5524.4027 -5561.2286 -5525.4804
DFT: 489.4 -5525.4804 -5561.2286 -5550.8156 -5554.2887
-5555.4628
FOR: 1 -0.0395905 -0.0436282 -0.0092127
FOR: 2 -0.0246109 0.0469783 0.0006630
FOR: 3 -0.0493722 0.0006526 -0.0006872
FOR: 4 0.1276187 -0.0112635 0.0100697
convergence: 0.000036 0.000000 -0.000000097 0.004 0.026 0.159
cubfit_2pt: f0 df0 f1 df1 ::
parfit cubfit icase smove DE
cubfit_2pt: -5561.22827550 0.000323 -5561.22857884 0.000279 :: -5561.2283
-0.0003 0.0000 0.0000 -5561.2283 -0.0003 0.0000 0.0000 22 4.0000
-0.0009
ICGRAD: 2 -5561.22827550 0.183527 -5561.22857884 0.159129 c-
22 0.0096 4.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.005274 0.159129 -5561.228579
Ion123 1 1 1 0.01770337 -0.10059411 0.02222673 1.0 1.0 1.0
Ion123 2 2 1 0.13778862 -0.27326483 0.06090308 1.0 1.0 1.0
Ion123 3 3 1 0.00016550 0.12002881 -0.02804519 1.0 1.0 1.0
Ion123 4 4 1 -0.18241063 0.00295861 -0.00826160 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
8.7730537561912083E-014
TR1 -5561.268981 1456.583845 39.075371 -3419.526920 -1761.677494
0.000000 -99.523767 53.187983 -333.728707 0.000000 -5561.268942
-5561.268904 0.000000
EXC -2654.010567 -2690.834888 -2655.088297 -2680.421645 -2683.894086
-2685.067986
TOT: 512.4 -5524.4446 -5561.2689 -5525.5224
DFT: 512.4 -5525.5224 -5561.2689 -5550.8557 -5554.3281
-5555.5020
FOR: 1 -0.8746639 -1.0660868 -0.1407143
FOR: 2 -0.6651980 1.0828701 -0.0123228
FOR: 3 -1.4631529 -0.2521218 -0.0013304
FOR: 4 3.3533346 -0.1166549 0.2039726
convergence: 0.000000 0.000064 -0.040386227 3.970 0.962 4.128
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 17.671391
TR1 -5561.246851 1456.614517 40.093439 -3420.585234 -1761.658491
0.000000 -99.523767 53.187983 -332.667256 0.000000 -5561.246807
-5561.246764 0.000000
EXC -2654.055706 -2690.860265 -2655.146201 -2680.421645 -2683.894086
-2685.067986
TOT: 527.0 -5524.4422 -5561.2468 -5525.5327
DFT: 527.0 -5525.5327 -5561.2468 -5550.8082 -5554.2806
-5555.4545
FOR: 1 2.7010954 -2.6396642 0.5115766
FOR: 2 -1.7653560 2.9138173 -0.4502217
FOR: 3 -1.9905034 -3.5187746 0.5386011
FOR: 4 3.6289196 1.1027293 -0.0736914
convergence: 17.671391 0.000015 0.022140063 5.773 0.762 7.574
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 10.240365
TR1 -5561.230123 1456.137766 42.864691 -3423.389448 -1761.645134
0.000000 -99.523767 53.187983 -329.859642 0.000000 -5561.230065
-5561.230007 0.000000
EXC -2654.130761 -2690.942552 -2655.214597 -2680.421645 -2683.894086
-2685.067986
TOT: 541.1 -5524.4183 -5561.2301 -5525.5021
DFT: 541.1 -5525.5021 -5561.2301 -5550.7092 -5554.1816
-5555.3555
FOR: 1 2.7010954 -2.6396642 0.5115766
FOR: 2 -1.7653560 2.9138173 -0.4502217
FOR: 3 -1.9905034 -3.5187746 0.5386011
FOR: 4 3.6289196 1.1027293 -0.0736914
convergence: 10.240365 0.000041 0.016756634 0.000 0.000 7.574
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 1.164405
TR1 -5561.229925 1456.398015 41.790795 -3422.317615 -1761.655082
0.000000 -99.523767 53.187983 -330.921341 0.000000 -5561.229873
-5561.229820 0.000000
EXC -2654.078133 -2690.892131 -2655.160705 -2680.421645 -2683.894086
-2685.067986
TOT: 554.9 -5524.4159 -5561.2299 -5525.4984
DFT: 554.9 -5525.4984 -5561.2299 -5550.7594 -5554.2318
-5555.4057
FOR: 1 2.7010954 -2.6396642 0.5115766
FOR: 2 -1.7653560 2.9138173 -0.4502217
FOR: 3 -1.9905034 -3.5187746 0.5386011
FOR: 4 3.6289196 1.1027293 -0.0736914
convergence: 1.164405 0.000016 0.000186803 0.000 0.000 7.574
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.709415
TR1 -5561.229503 1456.360527 42.263734 -3422.798685 -1761.655509
0.000000 -99.523767 53.187983 -330.439409 0.000000 -5561.229444
-5561.229386 0.000000
EXC -2654.076413 -2690.893398 -2655.156141 -2680.421645 -2683.894086
-2685.067986
TOT: 568.4 -5524.4125 -5561.2294 -5525.4922
DFT: 568.4 -5525.4922 -5561.2294 -5550.7577 -5554.2301
-5555.4040
FOR: 1 2.7010954 -2.6396642 0.5115766
FOR: 2 -1.7653560 2.9138173 -0.4502217
FOR: 3 -1.9905034 -3.5187746 0.5386011
FOR: 4 3.6289196 1.1027293 -0.0736914
convergence: 0.709415 0.000017 0.000434499 0.000 0.000 7.574
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.173210
TR1 -5561.229512 1456.300907 42.184899 -3422.705558 -1761.658686
0.000000 -99.523767 53.187983 -330.529361 0.000000 -5561.229450
-5561.229388 0.000000
EXC -2654.067809 -2690.886578 -2655.146258 -2680.475076 -2683.946899
-2685.119923
TOT: 584.0 -5524.4107 -5561.2295 -5525.4891
DFT: 584.0 -5525.4891 -5561.2295 -5550.8179 -5554.2898
-5555.4628
FOR: 1 -0.0382883 -0.0348884 -0.0047407
FOR: 2 -0.0361651 0.0054997 0.0032321
FOR: 3 -0.0016028 0.0167454 -0.0056257
FOR: 4 0.0681085 -0.0264016 0.0074005
convergence: 0.173210 0.000010 -0.000002530 7.545 76.371 0.099
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.117517
TR1 -5561.229331 1456.348547 41.754954 -3422.257559 -1761.664814
0.000000 -99.523767 53.187983 -330.971052 0.000000 -5561.229269
-5561.229208 0.000000
EXC -2654.043184 -2690.863050 -2655.121027 -2680.450129 -2683.921627
-2685.095148
TOT: 601.6 -5524.4094 -5561.2293 -5525.4872
DFT: 601.6 -5525.4872 -5561.2293 -5550.8163 -5554.2878
-5555.4614
FOR: 1 -0.1293709 -0.0504213 -0.0163306
FOR: 2 -0.0563200 0.0314969 0.0037268
FOR: 3 -0.1211845 0.0018970 -0.0084447
FOR: 4 0.1723765 -0.0297311 0.0169339
convergence: 0.117517 0.000002 0.000180014 0.188 0.713 0.263
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.020406
TR1 -5561.229317 1456.391122 41.780173 -3422.281332 -1761.665559
0.000000 -99.523767 53.187983 -330.946526 0.000000 -5561.229258
-5561.229200 0.000000
EXC -2654.038988 -2690.858896 -2655.116747 -2680.445809 -2683.917248
-2685.090829
TOT: 620.3 -5524.4093 -5561.2293 -5525.4871
DFT: 620.3 -5525.4871 -5561.2293 -5550.8162 -5554.2876
-5555.4612
FOR: 1 -0.0614462 -0.0213937 -0.0106708
FOR: 2 -0.0124787 0.0065391 0.0044872
FOR: 3 -0.0456376 0.0092507 -0.0053073
FOR: 4 0.0522864 -0.0257162 0.0098648
convergence: 0.020406 0.000007 0.000008603 0.168 1.661 0.101
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.003636
TR1 -5561.229321 1456.368128 41.792967 -3422.283142 -1761.665858
0.000000 -99.523767 53.187983 -330.944422 0.000000 -5561.229263
-5561.229206 0.000000
EXC -2654.042894 -2690.863042 -2655.120648 -2680.449941 -2683.921432
-2685.095033
TOT: 638.8 -5524.4091 -5561.2293 -5525.4869
DFT: 638.8 -5525.4869 -5561.2293 -5550.8162 -5554.2877
-5555.4613
FOR: 1 -0.0389397 -0.0295509 -0.0145545
FOR: 2 0.0044443 0.0314264 0.0047083
FOR: 3 -0.0257885 0.0231846 -0.0038493
FOR: 4 0.0732239 -0.0258178 0.0132634
convergence: 0.003636 0.000002 -0.000005788 0.050 0.479 0.105
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.001851
TR1 -5561.229318 1456.364344 41.799161 -3422.286614 -1761.665653
0.000000 -99.523767 53.187983 -330.941151 0.000000 -5561.229260
-5561.229201 0.000000
EXC -2654.045297 -2690.865509 -2655.123053 -2680.452411 -2683.923929
-2685.097532
TOT: 658.6 -5524.4090 -5561.2293 -5525.4868
DFT: 658.6 -5525.4868 -5561.2293 -5550.8162 -5554.2877
-5555.4613
FOR: 1 -0.0356319 -0.0290566 -0.0117381
FOR: 2 -0.0057493 0.0292400 0.0036543
FOR: 3 -0.0194423 0.0218053 -0.0034972
FOR: 4 0.0647264 -0.0242730 0.0109196
convergence: 0.001851 0.000002 0.000004684 0.016 0.168 0.094
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000285
TR1 -5561.229318 1456.363469 41.804398 -3422.290197 -1761.665601
0.000000 -99.523767 53.187983 -330.937621 0.000000 -5561.229260
-5561.229201 0.000000
EXC -2654.046376 -2690.866639 -2655.124133 -2680.453538 -2683.925080
-2685.098679
TOT: 677.2 -5524.4090 -5561.2293 -5525.4868
DFT: 677.2 -5525.4868 -5561.2293 -5550.8162 -5554.2877
-5555.4613
FOR: 1 -0.0308632 -0.0326177 -0.0111930
FOR: 2 -0.0086794 0.0299526 0.0036686
FOR: 3 -0.0141019 0.0217715 -0.0028768
FOR: 4 0.0734115 -0.0242940 0.0108265
convergence: 0.000285 0.000001 -0.000000406 0.012 0.123 0.100
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000126
TR1 -5561.229318 1456.360886 41.804812 -3422.291032 -1761.665589
0.000000 -99.523767 53.187983 -330.936797 0.000000 -5561.229259
-5561.229201 0.000000
EXC -2654.046142 -2690.866408 -2655.123899 -2680.453306 -2683.924856
-2685.098451
TOT: 697.1 -5524.4090 -5561.2293 -5525.4868
DFT: 697.1 -5525.4868 -5561.2293 -5550.8162 -5554.2877
-5555.4613
FOR: 1 -0.0338929 -0.0306715 -0.0105605
FOR: 2 -0.0111622 0.0246863 0.0038783
FOR: 3 -0.0146166 0.0211916 -0.0030877
FOR: 4 0.0722870 -0.0242727 0.0103862
convergence: 0.000126 0.000000 0.000000628 0.007 0.072 0.098
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000040
TR1 -5561.229318 1456.361149 41.800149 -3422.286600 -1761.665624
0.000000 -99.523767 53.187983 -330.941193 0.000000 -5561.229259
-5561.229201 0.000000
EXC -2654.045750 -2690.866028 -2655.123506 -2680.452924 -2683.924484
-2685.098077
TOT: 715.3 -5524.4090 -5561.2293 -5525.4867
DFT: 715.3 -5525.4867 -5561.2293 -5550.8162 -5554.2877
-5555.4613
FOR: 1 -0.0353259 -0.0308000 -0.0100472
FOR: 2 -0.0144492 0.0236952 0.0036512
FOR: 3 -0.0156032 0.0198525 -0.0031121
FOR: 4 0.0743898 -0.0242125 0.0101443
convergence: 0.000040 0.000000 0.000000087 0.005 0.046 0.100
ICGRAD: 3 -5561.22925928 0.099756 0.00000000 0.000000 pn
01 0.0383 1.0000 0.0000 -0.0425 0.9181
STEP,FORCE 0.007032 0.099756 -5561.229259
Ion123 1 1 1 0.01756806 -0.10074873 0.02218876 1.0 1.0 1.0
Ion123 2 2 1 0.13768973 -0.27309575 0.06090098 1.0 1.0 1.0
Ion123 3 3 1 -0.00003325 0.12000488 -0.02804474 1.0 1.0 1.0
Ion123 4 4 1 -0.18194101 0.00293571 -0.00821803 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
8.6818116915381083E-014
TR1 -5561.299873 1456.631499 37.960477 -3422.273193 -1761.664806
0.000000 -95.737165 53.187983 -334.812630 0.000000 -5561.299842
-5561.299811 0.000000
EXC -2654.045417 -2690.863635 -2655.123133 -2680.450113 -2683.920844
-2685.094175
TOT: 739.5 -5524.4816 -5561.2998 -5525.5593
DFT: 739.5 -5525.5593 -5561.2998 -5550.8863 -5554.3571
-5555.5304
FOR: 1 -1.1392645 -1.3963872 -0.1857848
FOR: 2 -0.8612081 1.4146239 -0.0150057
FOR: 3 -1.8994380 -0.3129264 -0.0004654
FOR: 4 4.3737461 -0.1710495 0.2681362
convergence: 0.000000 0.000076 -0.070610004 5.291 0.983 5.382
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 31.161069
TR1 -5561.259111 1456.684160 39.295766 -3423.673258 -1761.635766
0.000000 -95.737165 53.187983 -333.400830 0.000000 -5561.259073
-5561.259036 0.000000
EXC -2654.110186 -2690.898427 -2655.207299 -2680.450113 -2683.920844
-2685.094175
TOT: 754.9 -5524.4708 -5561.2591 -5525.5679
DFT: 754.9 -5525.5679 -5561.2591 -5550.8108 -5554.2815
-5555.4548
FOR: 1 2.9756265 -2.5530142 0.5334133
FOR: 2 -1.5724162 2.7219897 -0.4278683
FOR: 3 -1.5932813 -3.3211977 0.5236870
FOR: 4 3.0639921 1.0852313 -0.0860997
convergence: 31.161069 0.000017 0.040774883 5.832 0.824 7.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 18.124041
TR1 -5561.230743 1456.047797 43.007632 -3427.425984 -1761.620349
0.000000 -95.737165 53.187983 -329.635118 0.000000 -5561.230688
-5561.230633 0.000000
EXC -2654.206759 -2691.006131 -2655.294033 -2680.450113 -2683.920844
-2685.094175
TOT: 768.7 -5524.4313 -5561.2307 -5525.5186
DFT: 768.7 -5525.5186 -5561.2307 -5550.6747 -5554.1454
-5555.3187
FOR: 1 2.9756265 -2.5530142 0.5334133
FOR: 2 -1.5724162 2.7219897 -0.4278683
FOR: 3 -1.5932813 -3.3211977 0.5236870
FOR: 4 3.0639921 1.0852313 -0.0860997
convergence: 18.124041 0.000048 0.028402250 0.000 0.000 7.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 2.085760
TR1 -5561.230328 1456.406675 41.562837 -3425.982714 -1761.633996
0.000000 -95.737165 53.187983 -331.064341 0.000000 -5561.230281
-5561.230233 0.000000
EXC -2654.136065 -2690.938613 -2655.221521 -2680.450113 -2683.920844
-2685.094175
TOT: 784.0 -5524.4277 -5561.2303 -5525.5132
DFT: 784.0 -5525.5132 -5561.2303 -5550.7418 -5554.2125
-5555.3858
FOR: 1 2.9756265 -2.5530142 0.5334133
FOR: 2 -1.5724162 2.7219897 -0.4278683
FOR: 3 -1.5932813 -3.3211977 0.5236870
FOR: 4 3.0639921 1.0852313 -0.0860997
convergence: 2.085760 0.000020 0.000400377 0.000 0.000 7.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 1.261390
TR1 -5561.229807 1456.356645 42.196589 -3426.624004 -1761.635408
0.000000 -95.737165 53.187983 -330.421103 0.000000 -5561.229752
-5561.229697 0.000000
EXC -2654.133848 -2690.941296 -2655.214970 -2680.450113 -2683.920844
-2685.094175
TOT: 798.1 -5524.4223 -5561.2298 -5525.5034
DFT: 798.1 -5525.5034 -5561.2298 -5550.7386 -5554.2093
-5555.3826
FOR: 1 2.9756265 -2.5530142 0.5334133
FOR: 2 -1.5724162 2.7219897 -0.4278683
FOR: 3 -1.5932813 -3.3211977 0.5236870
FOR: 4 3.0639921 1.0852313 -0.0860997
convergence: 1.261390 0.000020 0.000535876 0.000 0.000 7.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.303457
TR1 -5561.229973 1456.280299 42.098029 -3426.505037 -1761.639971
0.000000 -95.737165 53.187983 -330.535665 0.000000 -5561.229914
-5561.229855 0.000000
EXC -2654.122531 -2690.932982 -2655.201490 -2680.450113 -2683.920844
-2685.094175
TOT: 813.2 -5524.4195 -5561.2299 -5525.4984
DFT: 813.2 -5525.4984 -5561.2299 -5550.7470 -5554.2178
-5555.3911
FOR: 1 1.2057929 0.4034398 0.1131026
FOR: 2 0.7793272 -0.7658066 0.0781160
FOR: 3 1.6635428 0.6969897 -0.0402473
FOR: 4 -2.2756924 0.0101340 -0.0701009
convergence: 0.303457 0.000012 -0.000157644 9.313 2.775 3.357
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.200823
TR1 -5561.229705 1456.336615 41.539822 -3425.921216 -1761.648081
0.000000 -95.737165 53.187983 -331.111109 0.000000 -5561.229647
-5561.229588 0.000000
EXC -2654.091402 -2690.903622 -2655.169314 -2680.490629 -2683.960118
-2685.132925
TOT: 830.7 -5524.4174 -5561.2296 -5525.4953
DFT: 830.7 -5525.4953 -5561.2296 -5550.8167 -5554.2861
-5555.4590
FOR: 1 -0.1547826 -0.0431796 -0.0200675
FOR: 2 -0.0555081 0.0116230 0.0073359
FOR: 3 -0.1115669 0.0233681 -0.0123481
FOR: 4 0.1402758 -0.0502039 0.0198878
convergence: 0.200823 0.000002 0.000266429 3.582 14.024 0.255
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.037799
TR1 -5561.229671 1456.391568 41.584015 -3425.964373 -1761.648984
0.000000 -95.737165 53.187983 -331.067022 0.000000 -5561.229615
-5561.229560 0.000000
EXC -2654.085823 -2690.898111 -2655.163586 -2680.484815 -2683.954209
-2685.127115
TOT: 849.2 -5524.4173 -5561.2296 -5525.4951
DFT: 849.2 -5525.4951 -5561.2296 -5550.8163 -5554.2857
-5555.4586
FOR: 1 -0.0603287 -0.0011028 -0.0121807
FOR: 2 0.0062109 -0.0262336 0.0087300
FOR: 3 -0.0056544 0.0346190 -0.0086630
FOR: 4 -0.0317225 -0.0445589 0.0103494
convergence: 0.037799 0.000009 0.000028299 0.239 2.518 0.095
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.006179
TR1 -5561.229677 1456.363819 41.592240 -3425.958725 -1761.649428
0.000000 -95.737165 53.187983 -331.072234 0.000000 -5561.229623
-5561.229569 0.000000
EXC -2654.090349 -2690.902948 -2655.168100 -2680.489626 -2683.959084
-2685.132015
TOT: 867.4 -5524.4170 -5561.2296 -5525.4948
DFT: 867.4 -5525.4948 -5561.2296 -5550.8163 -5554.2858
-5555.4587
FOR: 1 -0.0315467 -0.0134832 -0.0173589
FOR: 2 0.0271664 0.0077660 0.0087893
FOR: 3 0.0182171 0.0520413 -0.0068434
FOR: 4 0.0000862 -0.0443915 0.0148855
convergence: 0.006179 0.000003 -0.000008564 0.067 0.769 0.087
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.003093
TR1 -5561.229672 1456.357714 41.602862 -3425.966110 -1761.649125
0.000000 -95.737165 53.187983 -331.065145 0.000000 -5561.229616
-5561.229561 0.000000
EXC -2654.093516 -2690.906193 -2655.171271 -2680.492873 -2683.962368
-2685.135300
TOT: 888.4 -5524.4169 -5561.2296 -5525.4947
DFT: 888.4 -5525.4947 -5561.2296 -5550.8163 -5554.2858
-5555.4587
FOR: 1 -0.0270620 -0.0123773 -0.0137557
FOR: 2 0.0135195 0.0044467 0.0074613
FOR: 3 0.0270508 0.0502201 -0.0065212
FOR: 4 -0.0121849 -0.0422334 0.0117375
convergence: 0.003093 0.000003 0.000007558 0.022 0.268 0.082
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000502
TR1 -5561.229672 1456.359417 41.604614 -3425.966410 -1761.649112
0.000000 -95.737165 53.187983 -331.064858 0.000000 -5561.229617
-5561.229562 0.000000
EXC -2654.094228 -2690.906959 -2655.171982 -2680.493633 -2683.963154
-2685.136080
TOT: 907.5 -5524.4169 -5561.2296 -5525.4946
DFT: 907.5 -5525.4946 -5561.2296 -5550.8163 -5554.2858
-5555.4587
FOR: 1 -0.0213760 -0.0167332 -0.0129683
FOR: 2 0.0097673 0.0043014 0.0075243
FOR: 3 0.0329755 0.0494175 -0.0058156
FOR: 4 -0.0016444 -0.0420702 0.0114774
convergence: 0.000502 0.000001 -0.000000460 0.015 0.181 0.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000231
TR1 -5561.229671 1456.354517 41.606756 -3425.968661 -1761.649090
0.000000 -95.737165 53.187983 -331.062628 0.000000 -5561.229616
-5561.229561 0.000000
EXC -2654.094191 -2690.906935 -2655.171945 -2680.493608 -2683.963143
-2685.136062
TOT: 926.4 -5524.4169 -5561.2296 -5525.4946
DFT: 926.4 -5525.4946 -5561.2296 -5550.8163 -5554.2858
-5555.4587
FOR: 1 -0.0252510 -0.0144496 -0.0122873
FOR: 2 0.0065702 -0.0015397 0.0078092
FOR: 3 0.0325619 0.0492258 -0.0061315
FOR: 4 -0.0009878 -0.0421229 0.0110803
convergence: 0.000231 0.000001 0.000000896 0.008 0.101 0.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000065
TR1 -5561.229671 1456.354479 41.601484 -3425.963551 -1761.649132
0.000000 -95.737165 53.187983 -331.067696 0.000000 -5561.229616
-5561.229561 0.000000
EXC -2654.093764 -2690.906529 -2655.171518 -2680.493198 -2683.962746
-2685.135663
TOT: 945.8 -5524.4169 -5561.2296 -5525.4946
DFT: 945.8 -5525.4946 -5561.2296 -5550.8163 -5554.2858
-5555.4588
FOR: 1 -0.0266622 -0.0145938 -0.0115924
FOR: 2 0.0026221 -0.0025504 0.0075238
FOR: 3 0.0317473 0.0476147 -0.0061905
FOR: 4 0.0015345 -0.0419956 0.0107253
convergence: 0.000065 0.000000 0.000000182 0.005 0.068 0.080
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000045
TR1 -5561.229671 1456.355950 41.593261 -3425.955646 -1761.649262
0.000000 -95.737165 53.187983 -331.075471 0.000000 -5561.229616
-5561.229561 0.000000
EXC -2654.092840 -2690.905611 -2655.170593 -2680.492278 -2683.961830
-2685.134748
TOT: 963.8 -5524.4168 -5561.2296 -5525.4946
DFT: 963.8 -5525.4946 -5561.2296 -5550.8163 -5554.2858
-5555.4588
FOR: 1 -0.0260421 -0.0152402 -0.0117297
FOR: 2 0.0035013 0.0023184 0.0072105
FOR: 3 0.0299816 0.0469431 -0.0060966
FOR: 4 0.0047818 -0.0423299 0.0111874
convergence: 0.000045 0.000000 -0.000000372 0.006 0.080 0.079
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000004
TR1 -5561.229672 1456.356688 41.590255 -3425.952909 -1761.649312
0.000000 -95.737165 53.187983 -331.078158 0.000000 -5561.229616
-5561.229561 0.000000
EXC -2654.092390 -2690.905162 -2655.170142 -2680.491829 -2683.961383
-2685.134302
TOT: 980.1 -5524.4168 -5561.2296 -5525.4946
DFT: 980.1 -5525.4946 -5561.2296 -5550.8163 -5554.2858
-5555.4588
FOR: 1 -0.0276795 -0.0146958 -0.0115863
FOR: 2 0.0034886 0.0014476 0.0070691
FOR: 3 0.0287777 0.0462779 -0.0061634
FOR: 4 0.0030939 -0.0424559 0.0110732
convergence: 0.000004 0.000000 -0.000000158 0.003 0.037 0.078
cubfit_2pt: -5561.22925928 0.000644 -5561.22961631 0.000026 :: -5561.2293
-0.0006 0.0003 0.0000 -5561.2293 -0.0006 0.0002 0.0000 12 1.0418
-0.0003
ICGRAD: 4 -5561.22961631 0.078250 0.00000000 0.000000 pc
12 0.0383 1.0000 55.5571 0.0000 0.0000
STEP,FORCE 0.003632 0.078250 -5561.229616
Ion123 1 1 1 0.01744288 -0.10083771 0.02212620 1.0 1.0 1.0
Ion123 2 2 1 0.13767397 -0.27304513 0.06093227 1.0 1.0 1.0
Ion123 3 3 1 0.00000456 0.12014613 -0.02807239 1.0 1.0 1.0
Ion123 4 4 1 -0.18180337 0.00279392 -0.00815626 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
8.7303604583327523E-014
TR1 -5561.246046 1456.292872 41.414311 -3425.954320 -1761.648922
0.000000 -95.556565 53.187983 -331.274108 0.000000 -5561.245989
-5561.245932 0.000000
EXC -2654.093000 -2690.905806 -2655.170725 -2680.492479 -2683.962055
-2685.134980
TOT: 1002.8 -5524.4332 -5561.2460 -5525.5109
DFT: 1002.8 -5525.5109 -5561.2460 -5550.8327 -5554.3022
-5555.4752
FOR: 1 -1.1040003 -0.7657978 -0.3416751
FOR: 2 -0.1800583 0.4275912 0.1662857
FOR: 3 0.3735611 1.2896061 -0.1879756
FOR: 4 1.2016969 -1.2843177 0.3923804
convergence: 0.000000 0.000006 -0.016370604 2.626 0.975 2.693
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 7.088390
TR1 -5561.238670 1456.321063 41.472288 -3426.024100 -1761.643425
0.000000 -95.556565 53.187983 -331.202451 0.000000 -5561.238613
-5561.238557 0.000000
EXC -2654.099359 -2690.902069 -2655.183908 -2680.492479 -2683.962055
-2685.134980
TOT: 1018.2 -5524.4359 -5561.2386 -5525.5205
DFT: 1018.2 -5525.5205 -5561.2386 -5550.8290 -5554.2986
-5555.4715
FOR: 1 2.5597199 -2.2924714 0.4937784
FOR: 2 -2.0233061 3.2303874 -0.5104050
FOR: 3 -2.9485056 -4.2449927 0.6319108
FOR: 4 4.5642346 1.7339728 -0.1556157
convergence: 7.088390 0.000002 0.007374781 9.551 1.083 8.821
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 4.449254
TR1 -5561.231307 1456.344101 41.705869 -3426.266850 -1761.646776
0.000000 -95.556565 53.187983 -330.948987 0.000000 -5561.231251
-5561.231195 0.000000
EXC -2654.091764 -2690.900839 -2655.171797 -2680.492479 -2683.962055
-2685.134980
TOT: 1032.4 -5524.4222 -5561.2313 -5525.5022
DFT: 1032.4 -5525.5022 -5561.2313 -5550.8229 -5554.2925
-5555.4654
FOR: 1 2.5597199 -2.2924714 0.4937784
FOR: 2 -2.0233061 3.2303874 -0.5104050
FOR: 3 -2.9485056 -4.2449927 0.6319108
FOR: 4 4.5642346 1.7339728 -0.1556157
convergence: 4.449254 0.000003 0.007361393 0.000 0.000 8.821
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.552725
TR1 -5561.230334 1456.354509 41.591820 -3426.147262 -1761.647654
0.000000 -95.556565 53.187983 -331.066725 0.000000 -5561.230279
-5561.230223 0.000000
EXC -2654.091244 -2690.901074 -2655.170801 -2680.492479 -2683.962055
-2685.134980
TOT: 1046.0 -5524.4204 -5561.2303 -5525.5000
DFT: 1046.0 -5525.5000 -5561.2303 -5550.8217 -5554.2913
-5555.4642
FOR: 1 2.5597199 -2.2924714 0.4937784
FOR: 2 -2.0233061 3.2303874 -0.5104050
FOR: 3 -2.9485056 -4.2449927 0.6319108
FOR: 4 4.5642346 1.7339728 -0.1556157
convergence: 0.552725 0.000001 0.000972310 0.000 0.000 8.821
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.206320
TR1 -5561.230049 1456.380249 41.552254 -3426.099657 -1761.648740
0.000000 -95.556565 53.187983 -331.112961 0.000000 -5561.229994
-5561.229939 0.000000
EXC -2654.092394 -2690.904002 -2655.170812 -2680.492484 -2683.962281
-2685.134657
TOT: 1063.6 -5524.4184 -5561.2300 -5525.4968
DFT: 1063.6 -5525.4968 -5561.2300 -5550.8185 -5554.2883
-5555.4606
FOR: 1 -0.2233324 -0.1597986 -0.0491775
FOR: 2 -0.1002155 0.0182326 0.0223077
FOR: 3 0.0724413 0.1902677 -0.0344779
FOR: 4 0.1863686 -0.2542463 0.0607882
convergence: 0.206320 0.000001 0.000284127 8.905 18.392 0.484
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.080235
TR1 -5561.230074 1456.347826 41.628498 -3426.174613 -1761.648622
0.000000 -95.556565 53.187983 -331.038146 0.000000 -5561.230018
-5561.229963 0.000000
EXC -2654.094792 -2690.907013 -2655.172749 -2680.494292 -2683.963874
-2685.136606
TOT: 1083.7 -5524.4178 -5561.2300 -5525.4958
DFT: 1083.7 -5525.4958 -5561.2300 -5550.8173 -5554.2869
-5555.4596
FOR: 1 0.0394472 0.0375355 0.0184067
FOR: 2 -0.0198822 -0.0507752 -0.0100289
FOR: 3 0.0098332 -0.0586354 0.0046911
FOR: 4 -0.0790399 0.0413851 -0.0198674
convergence: 0.080235 0.000001 -0.000023792 0.597 4.415 0.135
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.081744
TR1 -5561.229913 1456.327184 41.637573 -3426.181154 -1761.648637
0.000000 -95.556565 53.187983 -331.031429 0.000000 -5561.229857
-5561.229801 0.000000
EXC -2654.096181 -2690.908731 -2655.173935 -2680.495491 -2683.965007
-2685.137898
TOT: 1101.3 -5524.4173 -5561.2299 -5525.4951
DFT: 1101.3 -5525.4951 -5561.2299 -5550.8166 -5554.2861
-5555.4590
FOR: 1 0.0058192 0.0177361 0.0029157
FOR: 2 0.0164562 -0.0210134 0.0004754
FOR: 3 0.0126090 -0.0085223 0.0000564
FOR: 4 -0.0586356 -0.0080033 -0.0016157
convergence: 0.081744 0.000001 0.000161438 0.099 1.429 0.069
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.021077
TR1 -5561.229882 1456.349632 41.589555 -3426.134437 -1761.649004
0.000000 -95.556565 53.187983 -331.077749 0.000000 -5561.229826
-5561.229771 0.000000
EXC -2654.093219 -2690.905809 -2655.170949 -2680.492501 -2683.962007
-2685.134916
TOT: 1120.2 -5524.4172 -5561.2298 -5525.4950
DFT: 1120.2 -5525.4950 -5561.2298 -5550.8165 -5554.2860
-5555.4589
FOR: 1 -0.0297200 -0.0185013 -0.0045517
FOR: 2 0.0016978 -0.0156605 0.0045873
FOR: 3 0.0071375 0.0069067 -0.0029484
FOR: 4 -0.0325077 -0.0496252 0.0072238
convergence: 0.021077 0.000002 0.000030313 0.075 1.044 0.072
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.002096
TR1 -5561.229877 1456.352822 41.583567 -3426.130161 -1761.649102
0.000000 -95.556565 53.187983 -331.081922 0.000000 -5561.229822
-5561.229766 0.000000
EXC -2654.091768 -2690.904332 -2655.169496 -2680.491017 -2683.960517
-2685.133419
TOT: 1139.2 -5524.4173 -5561.2298 -5525.4950
DFT: 1139.2 -5525.4950 -5561.2298 -5550.8165 -5554.2860
-5555.4589
FOR: 1 -0.0217330 -0.0113525 -0.0123336
FOR: 2 0.0139231 -0.0006599 0.0079746
FOR: 3 0.0146559 0.0262410 -0.0030573
FOR: 4 -0.0120770 -0.0406495 0.0103587
convergence: 0.002096 0.000000 0.000004814 0.039 0.626 0.062
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000335
TR1 -5561.229876 1456.348788 41.586037 -3426.131959 -1761.649085
0.000000 -95.556565 53.187983 -331.080139 0.000000 -5561.229821
-5561.229765 0.000000
EXC -2654.092186 -2690.904774 -2655.169915 -2680.491453 -2683.960960
-2685.133863
TOT: 1157.6 -5524.4172 -5561.2298 -5525.4950
DFT: 1157.6 -5525.4950 -5561.2298 -5550.8165 -5554.2860
-5555.4589
FOR: 1 -0.0175036 -0.0044085 -0.0141157
FOR: 2 0.0117381 0.0003437 0.0082014
FOR: 3 0.0215608 0.0326711 -0.0034221
FOR: 4 -0.0048047 -0.0340923 0.0102797
convergence: 0.000335 0.000001 0.000000952 0.016 0.270 0.060
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000074
TR1 -5561.229876 1456.350798 41.582836 -3426.128691 -1761.649112
0.000000 -95.556565 53.187983 -331.083381 0.000000 -5561.229821
-5561.229765 0.000000
EXC -2654.092066 -2690.904660 -2655.169794 -2680.491337 -2683.960845
-2685.133750
TOT: 1176.7 -5524.4172 -5561.2298 -5525.4950
DFT: 1176.7 -5525.4950 -5561.2298 -5550.8165 -5554.2860
-5555.4589
FOR: 1 -0.0176158 -0.0037990 -0.0134186
FOR: 2 0.0057289 -0.0025509 0.0076641
FOR: 3 0.0237362 0.0317886 -0.0035333
FOR: 4 -0.0021064 -0.0321358 0.0093903
convergence: 0.000074 0.000000 0.000000178 0.008 0.138 0.058
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000020
TR1 -5561.229876 1456.350971 41.584829 -3426.130737 -1761.649107
0.000000 -95.556565 53.187983 -331.081340 0.000000 -5561.229821
-5561.229765 0.000000
EXC -2654.092069 -2690.904666 -2655.169797 -2680.491341 -2683.960852
-2685.133756
TOT: 1193.1 -5524.4172 -5561.2298 -5525.4950
DFT: 1193.1 -5525.4950 -5561.2298 -5550.8165 -5554.2860
-5555.4589
FOR: 1 -0.0174465 -0.0035865 -0.0129331
FOR: 2 0.0080477 -0.0015626 0.0078202
FOR: 3 0.0243152 0.0324398 -0.0038068
FOR: 4 -0.0022079 -0.0324746 0.0094312
convergence: 0.000020 0.000000 -0.000000094 0.003 0.047 0.058
cubfit_2pt: -5561.22961631 0.000242 -5561.22982060 0.000160 :: -5561.2296
-0.0002 0.0000 0.0000 -5561.2296 -0.0002 0.0000 0.0000 12 2.9597
-0.0004
ICGRAD: 5 -5561.22961631 0.078250 -5561.22982060 0.058475 c-
12 0.0383 2.9597 55.5571 0.0000 0.0000
STEP,FORCE 0.007117 0.058475 -5561.229821
Ion123 1 1 1 0.01719755 -0.10101209 0.02200360 1.0 1.0 1.0
Ion123 2 2 1 0.13764308 -0.27294593 0.06099360 1.0 1.0 1.0
Ion123 3 3 1 0.00007868 0.12042294 -0.02812660 1.0 1.0 1.0
Ion123 4 4 1 -0.18153365 0.00251606 -0.00803521 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
8.8251116991159968E-014
TR1 -5561.292150 1456.210355 41.232621 -3426.129510 -1761.647550
0.000000 -95.199157 53.187983 -331.503795 0.000000 -5561.292089
-5561.292028 0.000000
EXC -2654.091123 -2690.903811 -2655.168815 -2680.490490 -2683.960037
-2685.132950
TOT: 1216.8 -5524.4794 -5561.2921 -5525.5571
DFT: 1216.8 -5525.5571 -5561.2921 -5550.8788 -5554.3483
-5555.5212
FOR: 1 -2.1303542 -1.4771678 -0.6553803
FOR: 2 -0.3542039 0.8276340 0.3191300
FOR: 3 0.6982432 2.4684833 -0.3609502
FOR: 4 2.3426861 -2.4620263 0.7535860
convergence: 0.000000 0.000016 -0.062262999 5.142 0.991 5.186
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 27.208479
TR1 -5561.256902 1456.298857 41.317200 -3426.255029 -1761.629675
0.000000 -95.199157 53.187983 -331.360910 0.000000 -5561.256845
-5561.256787 0.000000
EXC -2654.113883 -2690.897754 -2655.210497 -2680.490490 -2683.960037
-2685.132950
TOT: 1232.2 -5524.4730 -5561.2568 -5525.5696
DFT: 1232.2 -5525.5696 -5561.2568 -5550.8496 -5554.3191
-5555.4920
FOR: 1 3.1887488 -1.7673552 0.5426408
FOR: 2 -1.7959925 3.1852522 -0.5285485
FOR: 3 -2.9894785 -4.5968746 0.7100822
FOR: 4 4.3055404 2.4140323 -0.2731025
convergence: 27.208479 0.000010 0.035240957 11.468 1.265 9.069
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 17.022182
TR1 -5561.234036 1456.338884 41.807508 -3426.751590 -1761.641117
0.000000 -95.199157 53.187983 -330.830044 0.000000 -5561.233981
-5561.233926 0.000000
EXC -2654.096384 -2690.897402 -2655.181440 -2680.490490 -2683.960037
-2685.132950
TOT: 1246.3 -5524.4330 -5561.2340 -5525.5180
DFT: 1246.3 -5525.5180 -5561.2340 -5550.8271 -5554.2966
-5555.4695
FOR: 1 3.1887488 -1.7673552 0.5426408
FOR: 2 -1.7959925 3.1852522 -0.5285485
FOR: 3 -2.9894785 -4.5968746 0.7100822
FOR: 4 4.3055404 2.4140323 -0.2731025
convergence: 17.022182 0.000006 0.022861598 0.000 0.000 9.069
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 2.038420
TR1 -5561.230562 1456.356163 41.601738 -3426.536769 -1761.643399
0.000000 -95.199157 53.187983 -331.039109 0.000000 -5561.230506
-5561.230451 0.000000
EXC -2654.093498 -2690.896799 -2655.177068 -2680.490490 -2683.960037
-2685.132950
TOT: 1260.9 -5524.4272 -5561.2305 -5525.5108
DFT: 1260.9 -5525.5108 -5561.2305 -5550.8242 -5554.2937
-5555.4667
FOR: 1 3.1887488 -1.7673552 0.5426408
FOR: 2 -1.7959925 3.1852522 -0.5285485
FOR: 3 -2.9894785 -4.5968746 0.7100822
FOR: 4 4.3055404 2.4140323 -0.2731025
convergence: 2.038420 0.000000 0.003474581 0.000 0.000 9.069
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.738215
TR1 -5561.230700 1456.394766 41.513316 -3426.427903 -1761.646517
0.000000 -95.199157 53.187983 -331.144996 0.000000 -5561.230645
-5561.230590 0.000000
EXC -2654.096215 -2690.904807 -2655.176481 -2680.490490 -2683.960037
-2685.132950
TOT: 1274.9 -5524.4221 -5561.2306 -5525.5023
DFT: 1274.9 -5525.5023 -5561.2306 -5550.8163 -5554.2859
-5555.4588
FOR: 1 3.1887488 -1.7673552 0.5426408
FOR: 2 -1.7959925 3.1852522 -0.5285485
FOR: 3 -2.9894785 -4.5968746 0.7100822
FOR: 4 4.3055404 2.4140323 -0.2731025
convergence: 0.738215 0.000000 -0.000138514 0.000 0.000 9.069
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.412586
TR1 -5561.230546 1456.336242 41.659309 -3426.571356 -1761.646876
0.000000 -95.199157 53.187983 -331.001028 0.000000 -5561.230490
-5561.230434 0.000000
EXC -2654.099585 -2690.910237 -2655.178349 -2680.490490 -2683.960037
-2685.132950
TOT: 1290.4 -5524.4198 -5561.2305 -5525.4986
DFT: 1290.4 -5525.4986 -5561.2305 -5550.8107 -5554.2803
-5555.4532
FOR: 1 1.5720550 1.2948999 0.2091610
FOR: 2 0.4385461 -0.2306047 -0.0905197
FOR: 3 -0.0922998 -0.9928479 0.1953143
FOR: 4 -0.8159930 1.7455177 -0.3463440
convergence: 0.412586 0.000001 0.000155187 8.791 2.881 3.051
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.225448
TR1 -5561.230160 1456.289765 41.685757 -3426.593726 -1761.647357
0.000000 -95.199157 53.187983 -330.977789 0.000000 -5561.230103
-5561.230047 0.000000
EXC -2654.100262 -2690.912256 -2655.178055 -2680.499212 -2683.968611
-2685.141426
TOT: 1307.7 -5524.4181 -5561.2301 -5525.4959
DFT: 1307.7 -5525.4959 -5561.2301 -5550.8171 -5554.2865
-5555.4593
FOR: 1 0.0454518 0.0577600 0.0140304
FOR: 2 0.0449056 -0.0381484 -0.0027264
FOR: 3 -0.0037078 -0.0627145 0.0076356
FOR: 4 -0.1162916 0.0309655 -0.0113923
convergence: 0.225448 0.000002 0.000387783 2.924 17.569 0.166
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.071412
TR1 -5561.230056 1456.336158 41.591471 -3426.501222 -1761.648110
0.000000 -95.199157 53.187983 -331.069439 0.000000 -5561.230001
-5561.229945 0.000000
EXC -2654.094561 -2690.906679 -2655.172271 -2680.493423 -2683.962787
-2685.135661
TOT: 1326.5 -5524.4179 -5561.2300 -5525.4956
DFT: 1326.5 -5525.4956 -5561.2300 -5550.8167 -5554.2861
-5555.4590
FOR: 1 -0.0186507 -0.0086058 0.0047711
FOR: 2 0.0034376 -0.0396292 0.0028641
FOR: 3 -0.0196255 -0.0530764 0.0030062
FOR: 4 -0.0815441 -0.0377041 -0.0012240
convergence: 0.071412 0.000003 0.000101633 0.129 1.121 0.115
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.008785
TR1 -5561.230038 1456.345244 41.569968 -3426.483355 -1761.648439
0.000000 -95.199157 53.187983 -331.086961 0.000000 -5561.229983
-5561.229928 0.000000
EXC -2654.090698 -2690.902779 -2655.168400 -2680.489494 -2683.958849
-2685.131710
TOT: 1345.4 -5524.4179 -5561.2300 -5525.4956
DFT: 1345.4 -5525.4956 -5561.2300 -5550.8167 -5554.2861
-5555.4589
FOR: 1 -0.0057837 0.0027167 -0.0132957
FOR: 2 0.0265537 -0.0079158 0.0100945
FOR: 3 -0.0038866 -0.0091732 0.0021818
FOR: 4 -0.0336118 -0.0267135 0.0076897
convergence: 0.008785 0.000001 0.000017284 0.083 1.492 0.056
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.001308
TR1 -5561.230038 1456.337652 41.574665 -3426.486544 -1761.648454
0.000000 -95.199157 53.187983 -331.083754 0.000000 -5561.229982
-5561.229926 0.000000
EXC -2654.091275 -2690.903411 -2655.168976 -2680.490109 -2683.959482
-2685.132345
TOT: 1363.9 -5524.4178 -5561.2300 -5525.4955
DFT: 1363.9 -5525.4955 -5561.2300 -5550.8167 -5554.2861
-5555.4589
FOR: 1 0.0009713 0.0146121 -0.0177790
FOR: 2 0.0258782 -0.0034784 0.0106491
FOR: 3 0.0083935 0.0053368 0.0012727
FOR: 4 -0.0193051 -0.0167464 0.0086085
convergence: 0.001308 0.000001 0.000001644 0.030 0.645 0.046
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000378
TR1 -5561.230037 1456.340006 41.569747 -3426.480563 -1761.648513
0.000000 -95.199157 53.187983 -331.089675 0.000000 -5561.229981
-5561.229925 0.000000
EXC -2654.091443 -2690.903616 -2655.169144 -2680.490306 -2683.959691
-2685.132557
TOT: 1383.0 -5524.4178 -5561.2300 -5525.4955
DFT: 1383.0 -5525.4955 -5561.2300 -5550.8167 -5554.2861
-5555.4589
FOR: 1 -0.0000897 0.0156709 -0.0157241
FOR: 2 0.0097821 -0.0118263 0.0088337
FOR: 3 0.0129607 0.0022426 0.0007687
FOR: 4 -0.0150016 -0.0126598 0.0060643
convergence: 0.000378 0.000000 0.000001078 0.020 0.541 0.037
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000078
TR1 -5561.230036 1456.340992 41.571692 -3426.482513 -1761.648543
0.000000 -95.199157 53.187983 -331.087696 0.000000 -5561.229981
-5561.229925 0.000000
EXC -2654.091246 -2690.903430 -2655.168948 -2680.490115 -2683.959507
-2685.132372
TOT: 1401.6 -5524.4178 -5561.2300 -5525.4955
DFT: 1401.6 -5525.4955 -5561.2300 -5550.8167 -5554.2861
-5555.4589
FOR: 1 0.0014911 0.0168091 -0.0153055
FOR: 2 0.0138537 -0.0100371 0.0091927
FOR: 3 0.0147488 0.0040020 0.0004780
FOR: 4 -0.0136307 -0.0126849 0.0062143
convergence: 0.000078 0.000000 -0.000000183 0.006 0.146 0.039
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000043
TR1 -5561.230036 1456.339307 41.574249 -3426.484390 -1761.648530
0.000000 -95.199157 53.187983 -331.085832 0.000000 -5561.229981
-5561.229925 0.000000
EXC -2654.091669 -2690.903870 -2655.169371 -2680.490554 -2683.959952
-2685.132819
TOT: 1419.1 -5524.4178 -5561.2300 -5525.4955
DFT: 1419.1 -5525.4955 -5561.2300 -5550.8167 -5554.2861
-5555.4589
FOR: 1 0.0013330 0.0170275 -0.0134748
FOR: 2 0.0111740 -0.0130252 0.0082197
FOR: 3 0.0146962 0.0005626 0.0003709
FOR: 4 -0.0169230 -0.0121162 0.0051292
convergence: 0.000043 0.000000 0.000000214 0.007 0.172 0.039
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000019
TR1 -5561.230036 1456.339156 41.571769 -3426.481701 -1761.648566
0.000000 -95.199157 53.187983 -331.088484 0.000000 -5561.229981
-5561.229925 0.000000
EXC -2654.091546 -2690.903762 -2655.169248 -2680.490442 -2683.959847
-2685.132714
TOT: 1435.3 -5524.4178 -5561.2300 -5525.4955
DFT: 1435.3 -5525.4955 -5561.2300 -5550.8167 -5554.2861
-5555.4589
FOR: 1 0.0001237 0.0161046 -0.0134894
FOR: 2 0.0100309 -0.0120086 0.0082130
FOR: 3 0.0147906 0.0011826 0.0000960
FOR: 4 -0.0154471 -0.0130575 0.0051377
convergence: 0.000019 0.000000 0.000000101 0.003 0.076 0.038
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000003
TR1 -5561.230036 1456.339324 41.571345 -3426.481291 -1761.648579
0.000000 -95.199157 53.187983 -331.088881 0.000000 -5561.229981
-5561.229925 0.000000
EXC -2654.091463 -2690.903681 -2655.169164 -2680.490360 -2683.959767
-2685.132634
TOT: 1449.7 -5524.4178 -5561.2300 -5525.4955
DFT: 1449.7 -5525.4955 -5561.2300 -5550.8167 -5554.2861
-5555.4589
FOR: 1 -0.0000388 0.0160437 -0.0135283
FOR: 2 0.0097656 -0.0121165 0.0081609
FOR: 3 0.0146609 0.0009961 0.0000879
FOR: 4 -0.0154695 -0.0129478 0.0051548
convergence: 0.000003 0.000000 -0.000000068 0.000 0.011 0.037
ICGRAD: 6 -5561.22998066 0.037399 0.00000000 0.000000 pc
01 0.0633 1.0000 85.0526 -0.0185 -0.0693
STEP,FORCE 0.002372 0.037399 -5561.229981
Ion123 1 1 1 0.01718463 -0.10093644 0.02189643 1.0 1.0 1.0
Ion123 2 2 1 0.13769303 -0.27300475 0.06105760 1.0 1.0 1.0
Ion123 3 3 1 0.00015991 0.12044254 -0.02812875 1.0 1.0 1.0
Ion123 4 4 1 -0.18160134 0.00243332 -0.00799053 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
8.7519873692068266E-014
TR1 -5561.237807 1456.119394 42.414016 -3426.479552 -1761.648312
0.000000 -96.027071 53.187983 -330.270702 0.000000 -5561.237730
-5561.237654 0.000000
EXC -2654.090295 -2690.903154 -2655.168002 -2680.489953 -2683.959610
-2685.132557
TOT: 1475.8 -5524.4249 -5561.2377 -5525.5026
DFT: 1475.8 -5525.5026 -5561.2377 -5550.8245 -5554.2942
-5555.4671
FOR: 1 -0.1592388 0.7129729 -0.6099178
FOR: 2 0.4322341 -0.4953184 0.3641902
FOR: 3 0.7929235 0.1919067 -0.0256298
FOR: 4 -0.6594967 -0.7758278 0.2679427
convergence: 0.000000 0.000061 -0.007728758 1.765 0.980 1.801
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 3.574180
TR1 -5561.234884 1456.199549 42.056137 -3426.124630 -1761.648731
0.000000 -96.027071 53.187983 -330.622293 0.000000 -5561.234813
-5561.234743 0.000000
EXC -2654.078595 -2690.887096 -2655.159769 -2680.489953 -2683.959610
-2685.132557
TOT: 1494.7 -5524.4263 -5561.2348 -5525.5075
DFT: 1494.7 -5525.5075 -5561.2348 -5550.8377 -5554.3073
-5555.4803
FOR: 1 2.0552580 -3.0636011 0.6197362
FOR: 2 -2.5797504 3.5750208 -0.5875659
FOR: 3 -3.4441742 -4.0012575 0.5882927
FOR: 4 5.0160065 1.4452597 -0.1038878
convergence: 3.574180 0.000018 0.002911072 10.974 1.162 9.447
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 2.049539
TR1 -5561.230630 1456.468617 41.235434 -3425.299281 -1761.657571
0.000000 -96.027071 53.187983 -331.434576 0.000000 -5561.230573
-5561.230515 0.000000
EXC -2654.043102 -2690.855046 -2655.122247 -2680.489953 -2683.959610
-2685.132557
TOT: 1513.3 -5524.4186 -5561.2306 -5525.4978
DFT: 1513.3 -5525.4978 -5561.2306 -5550.8655 -5554.3351
-5555.5081
FOR: 1 2.0552580 -3.0636011 0.6197362
FOR: 2 -2.5797504 3.5750208 -0.5875659
FOR: 3 -3.4441742 -4.0012575 0.5882927
FOR: 4 5.0160065 1.4452597 -0.1038878
convergence: 2.049539 0.000038 0.004227264 0.000 0.000 9.447
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.211863
TR1 -5561.230480 1456.331061 41.573579 -3425.625702 -1761.654736
0.000000 -96.027071 53.187983 -331.110833 0.000000 -5561.230420
-5561.230359 0.000000
EXC -2654.066334 -2690.878886 -2655.145127 -2680.468488 -2683.938830
-2685.111046
TOT: 1534.7 -5524.4179 -5561.2304 -5525.4967
DFT: 1534.7 -5525.4967 -5561.2304 -5550.8200 -5554.2904
-5555.4626
FOR: 1 -0.0461111 0.2551518 -0.2428871
FOR: 2 0.1420949 -0.1732305 0.1537864
FOR: 3 0.2329683 0.0863880 -0.0035460
FOR: 4 -0.2428206 -0.2555853 0.1080825
convergence: 0.211863 0.000009 0.000155966 9.968 15.804 0.631
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.125435
TR1 -5561.230191 1456.328464 41.489263 -3425.530996 -1761.655482
0.000000 -96.027071 53.187983 -331.204513 0.000000 -5561.230135
-5561.230079 0.000000
EXC -2654.071953 -2690.886009 -2655.149935 -2680.473473 -2683.943505
-2685.116394
TOT: 1556.5 -5524.4161 -5561.2301 -5525.4941
DFT: 1556.5 -5525.4941 -5561.2301 -5550.8176 -5554.2876
-5555.4605
FOR: 1 -0.0000052 0.0134042 0.0020775
FOR: 2 -0.0015311 0.0120686 -0.0012159
FOR: 3 -0.0113532 0.0054999 -0.0013840
FOR: 4 -0.0096085 0.0094474 -0.0032907
convergence: 0.125435 0.000012 0.000280854 0.635 24.216 0.026
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.037716
TR1 -5561.230155 1456.370718 41.481074 -3425.529662 -1761.655097
0.000000 -96.027071 53.187983 -331.206198 0.000000 -5561.230100
-5561.230045 0.000000
EXC -2654.071452 -2690.885684 -2655.149219 -2680.472599 -2683.942516
-2685.115549
TOT: 1578.1 -5524.4159 -5561.2301 -5525.4936
DFT: 1578.1 -5525.4936 -5561.2301 -5550.8170 -5554.2869
-5555.4600
FOR: 1 0.0148636 -0.0284716 0.0261576
FOR: 2 -0.0164511 0.0312793 -0.0179503
FOR: 3 -0.0274314 -0.0253291 0.0014634
FOR: 4 0.0328216 0.0262476 -0.0138512
convergence: 0.037716 0.000004 0.000033890 0.083 1.015 0.081
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.030223
TR1 -5561.230093 1456.345129 41.595763 -3425.648142 -1761.653545
0.000000 -96.027071 53.187983 -331.089205 0.000000 -5561.230036
-5561.229980 0.000000
EXC -2654.078010 -2690.892210 -2655.155733 -2680.479018 -2683.948944
-2685.121983
TOT: 1597.3 -5524.4158 -5561.2300 -5525.4936
DFT: 1597.3 -5525.4936 -5561.2300 -5550.8168 -5554.2868
-5555.4598
FOR: 1 0.0095096 0.0093186 -0.0173147
FOR: 2 0.0170771 -0.0069999 0.0067319
FOR: 3 0.0461023 -0.0247509 -0.0003483
FOR: 4 -0.0070153 -0.0406743 0.0064232
convergence: 0.030223 0.000004 0.000064565 0.136 1.857 0.073
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.003738
TR1 -5561.230090 1456.331538 41.609899 -3425.664073 -1761.653018
0.000000 -96.027071 53.187983 -331.073797 0.000000 -5561.230033
-5561.229975 0.000000
EXC -2654.080275 -2690.894497 -2655.157975 -2680.481249 -2683.951183
-2685.124230
TOT: 1617.7 -5524.4158 -5561.2300 -5525.4935
DFT: 1617.7 -5525.4935 -5561.2300 -5550.8168 -5554.2867
-5555.4598
FOR: 1 0.0145739 -0.0161126 -0.0019043
FOR: 2 -0.0025809 0.0083046 -0.0001115
FOR: 3 0.0039010 -0.0151912 0.0002682
FOR: 4 0.0074518 -0.0019523 0.0004129
convergence: 0.003738 0.000003 0.000004620 0.072 2.462 0.029
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.001000
TR1 -5561.230090 1456.339987 41.616007 -3425.675317 -1761.652776
0.000000 -96.027071 53.187983 -331.062794 0.000000 -5561.230032
-5561.229975 0.000000
EXC -2654.078886 -2690.893011 -2655.156582 -2680.479757 -2683.949678
-2685.122714
TOT: 1637.4 -5524.4159 -5561.2300 -5525.4936
DFT: 1637.4 -5525.4936 -5561.2300 -5550.8168 -5554.2867
-5555.4597
FOR: 1 0.0139363 -0.0068112 -0.0183696
FOR: 2 -0.0004644 -0.0003388 0.0109946
FOR: 3 0.0037783 -0.0062645 0.0011791
FOR: 4 -0.0031680 -0.0079341 0.0080403
convergence: 0.001000 0.000001 0.000000714 0.029 0.975 0.030
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000400
TR1 -5561.230089 1456.338327 41.614038 -3425.673648 -1761.652868
0.000000 -96.027071 53.187983 -331.064371 0.000000 -5561.230032
-5561.229974 0.000000
EXC -2654.078313 -2690.892431 -2655.156009 -2680.479178 -2683.949094
-2685.122130
TOT: 1657.2 -5524.4159 -5561.2300 -5525.4936
DFT: 1657.2 -5525.4936 -5561.2300 -5550.8168 -5554.2867
-5555.4597
FOR: 1 0.0137352 -0.0073568 -0.0125675
FOR: 2 -0.0009282 0.0019658 0.0079872
FOR: 3 0.0000517 -0.0055742 0.0009996
FOR: 4 -0.0014645 -0.0041576 0.0055647
convergence: 0.000400 0.000001 0.000000346 0.009 0.395 0.023
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000051
TR1 -5561.230089 1456.338498 41.608151 -3425.668215 -1761.652928
0.000000 -96.027071 53.187983 -331.069744 0.000000 -5561.230032
-5561.229974 0.000000
EXC -2654.077789 -2690.891899 -2655.155485 -2680.478644 -2683.948554
-2685.121592
TOT: 1677.1 -5524.4159 -5561.2300 -5525.4936
DFT: 1677.1 -5525.4936 -5561.2300 -5550.8168 -5554.2867
-5555.4597
FOR: 1 0.0133578 -0.0072394 -0.0101537
FOR: 2 -0.0033305 0.0057023 0.0059400
FOR: 3 -0.0040348 -0.0039476 0.0008321
FOR: 4 -0.0012436 -0.0012620 0.0044422
convergence: 0.000051 0.000000 0.000000213 0.008 0.355 0.022
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000027
TR1 -5561.230089 1456.339230 41.607166 -3425.667433 -1761.652945
0.000000 -96.027071 53.187983 -331.070508 0.000000 -5561.230032
-5561.229974 0.000000
EXC -2654.077607 -2690.891711 -2655.155302 -2680.478456 -2683.948362
-2685.121402
TOT: 1694.6 -5524.4159 -5561.2300 -5525.4936
DFT: 1694.6 -5525.4936 -5561.2300 -5550.8168 -5554.2867
-5555.4597
FOR: 1 0.0130785 -0.0059928 -0.0098010
FOR: 2 -0.0024026 0.0060536 0.0053055
FOR: 3 -0.0013679 -0.0049736 0.0005536
FOR: 4 -0.0017016 -0.0034013 0.0041478
convergence: 0.000027 0.000000 -0.000000076 0.004 0.194 0.021
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000005
TR1 -5561.230089 1456.339168 41.609456 -3425.669526 -1761.652920
0.000000 -96.027071 53.187983 -331.068440 0.000000 -5561.230032
-5561.229974 0.000000
EXC -2654.077868 -2690.891974 -2655.155564 -2680.478718 -2683.948625
-2685.121664
TOT: 1709.8 -5524.4159 -5561.2300 -5525.4936
DFT: 1709.8 -5525.4936 -5561.2300 -5550.8168 -5554.2867
-5555.4597
FOR: 1 0.0130211 -0.0060999 -0.0095215
FOR: 2 -0.0022508 0.0059618 0.0051463
FOR: 3 -0.0017098 -0.0051048 0.0005699
FOR: 4 -0.0015054 -0.0030871 0.0040300
convergence: 0.000005 0.000000 0.000000069 0.001 0.032 0.021
cubfit_2pt: -5561.22998066 0.000088 -5561.23003161 0.000001 :: -5561.2300
-0.0001 0.0000 0.0000 -5561.2300 -0.0001 0.0000 0.0000 12 1.0151
0.0000
ICGRAD: 7 -5561.23003161 0.020539 0.00000000 0.000000 pc
12 0.0633 1.0000 61.8577 0.0000 0.0000
STEP,FORCE 0.001475 0.020539 -5561.230032
Ion123 1 1 1 0.01724977 -0.10094756 0.02179561 1.0 1.0 1.0
Ion123 2 2 1 0.13769507 -0.27298967 0.06111378 1.0 1.0 1.0
Ion123 3 3 1 0.00017351 0.12042105 -0.02812510 1.0 1.0 1.0
Ion123 4 4 1 -0.18162814 0.00239397 -0.00794804 1.0 1.0 1.0
------------------------------------------------------------------
------------------------------------------------------------------
8.7665576073401059E-014
TR1 -5561.232380 1456.376310 41.699883 -3425.672608 -1761.652750
0.000000 -96.114496 53.187983 -330.980404 0.000000 -5561.232327
-5561.232274 0.000000
EXC -2654.077952 -2690.892126 -2655.155660 -2680.478880 -2683.948810
-2685.121856
TOT: 1734.9 -5524.4182 -5561.2323 -5525.4959
DFT: 1734.9 -5525.4959 -5561.2323 -5550.8191 -5554.2890
-5555.4621
FOR: 1 0.5594808 -0.0995158 -0.5607387
FOR: 2 0.0232403 0.1430630 0.3187267
FOR: 3 0.1427641 -0.1954302 0.0176682
FOR: 4 -0.2419404 -0.3506555 0.2472796
convergence: 0.000000 0.000012 -0.002299858 1.012 0.982 1.030
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 0.984892
TR1 -5561.231695 1456.340765 41.687143 -3425.658660 -1761.651701
0.000000 -96.114496 53.187983 -330.994712 0.000000 -5561.231640
-5561.231585 0.000000
EXC -2654.080697 -2690.893018 -2655.159757 -2680.478880 -2683.948810
-2685.121856
TOT: 1751.4 -5524.4193 -5561.2316 -5525.4984
DFT: 1751.4 -5525.4984 -5561.2316 -5550.8175 -5554.2874
-5555.4605
FOR: 1 1.7771731 -2.7753747 0.5956218
FOR: 2 -2.2756124 3.0967651 -0.5250745
FOR: 3 -3.1897794 -3.9855393 0.6015720
FOR: 4 4.9549653 1.1666153 -0.0641136
convergence: 0.984892 0.000006 0.000689115 8.940 1.008 8.866
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 0.645450
TR1 -5561.230378 1456.280679 41.600188 -3425.568719 -1761.653173
0.000000 -96.114496 53.187983 -331.081852 0.000000 -5561.230316
-5561.230255 0.000000
EXC -2654.077521 -2690.891373 -2655.155595 -2680.478880 -2683.948810
-2685.121856
TOT: 1768.0 -5524.4165 -5561.2303 -5525.4945
DFT: 1768.0 -5525.4945 -5561.2303 -5550.8178 -5554.2878
-5555.4608
FOR: 1 1.7771731 -2.7753747 0.5956218
FOR: 2 -2.2756124 3.0967651 -0.5250745
FOR: 3 -3.1897794 -3.9855393 0.6015720
FOR: 4 4.9549653 1.1666153 -0.0641136
convergence: 0.645450 0.000017 0.001329600 0.000 0.000 8.866
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.087149
TR1 -5561.230212 1456.337301 41.608472 -3425.581257 -1761.653229
0.000000 -96.114496 53.187983 -331.069099 0.000000 -5561.230155
-5561.230097 0.000000
EXC -2654.075085 -2690.888915 -2655.153110 -2680.476516 -2683.946622
-2685.119411
TOT: 1787.6 -5524.4163 -5561.2302 -5525.4943
DFT: 1787.6 -5525.4943 -5561.2302 -5550.8178 -5554.2879
-5555.4607
FOR: 1 0.1932557 -0.0489940 -0.2000678
FOR: 2 0.0033631 0.0148475 0.1176645
FOR: 3 -0.0057896 -0.0685061 0.0166535
FOR: 4 -0.0658162 -0.1206872 0.0968333
convergence: 0.087149 0.000010 0.000158151 8.854 24.832 0.357
New iion: 0
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.037314
TR1 -5561.230138 1456.353756 41.589847 -3425.563082 -1761.653582
0.000000 -96.114496 53.187983 -331.086848 0.000000 -5561.230081
-5561.230024 0.000000
EXC -2654.073591 -2690.887695 -2655.151400 -2680.474729 -2683.944713
-2685.117680
TOT: 1807.8 -5524.4160 -5561.2301 -5525.4938
DFT: 1807.8 -5525.4938 -5561.2301 -5550.8171 -5554.2871
-5555.4601
FOR: 1 0.0624776 -0.0138254 -0.0442061
FOR: 2 0.0165767 0.0155117 0.0164715
FOR: 3 0.0093043 -0.0301336 -0.0008996
FOR: 4 -0.0087128 -0.0293738 0.0123821
convergence: 0.037314 0.000002 0.000073057 0.272 2.876 0.094
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.008158
TR1 -5561.230150 1456.330838 41.604943 -3425.574976 -1761.653438
0.000000 -96.114496 53.187983 -331.075108 0.000000 -5561.230092
-5561.230034 0.000000
EXC -2654.076317 -2690.890589 -2655.154049 -2680.477408 -2683.947367
-2685.120403
TOT: 1827.4 -5524.4158 -5561.2301 -5525.4936
DFT: 1827.4 -5525.4936 -5561.2301 -5550.8169 -5554.2869
-5555.4599
FOR: 1 -0.0354556 0.0055032 0.0495767
FOR: 2 0.0073210 -0.0062829 -0.0303413
FOR: 3 -0.0118336 0.0068169 -0.0034197
FOR: 4 0.0242815 0.0270474 -0.0242087
convergence: 0.008158 0.000003 -0.000009688 0.170 2.053 0.083
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.014154
TR1 -5561.230116 1456.328372 41.625489 -3425.594502 -1761.653227
0.000000 -96.114496 53.187983 -331.055759 0.000000 -5561.230058
-5561.230001 0.000000
EXC -2654.078070 -2690.892381 -2655.155785 -2680.479152 -2683.949114
-2685.122165
TOT: 1847.7 -5524.4157 -5561.2301 -5525.4935
DFT: 1847.7 -5525.4935 -5561.2301 -5550.8168 -5554.2868
-5555.4598
FOR: 1 0.0053139 0.0041293 -0.0063207
FOR: 2 0.0047336 0.0119166 -0.0011126
FOR: 3 0.0117588 -0.0045510 -0.0038144
FOR: 4 -0.0021071 -0.0006636 -0.0010993
convergence: 0.014154 0.000001 0.000033243 0.093 4.486 0.021
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.001923
TR1 -5561.230114 1456.337891 41.617943 -3425.588590 -1761.653272
0.000000 -96.114496 53.187983 -331.061625 0.000000 -5561.230056
-5561.229999 0.000000
EXC -2654.076975 -2690.891269 -2655.154682 -2680.478014 -2683.947966
-2685.121019
TOT: 1868.0 -5524.4158 -5561.2301 -5525.4935
DFT: 1868.0 -5525.4935 -5561.2301 -5550.8168 -5554.2868
-5555.4598
FOR: 1 -0.0006628 0.0039157 -0.0081400
FOR: 2 -0.0002787 0.0066430 0.0038097
FOR: 3 0.0044149 -0.0031550 -0.0018970
FOR: 4 0.0043647 0.0028397 0.0019657
convergence: 0.001923 0.000001 0.000001270 0.015 1.081 0.014
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.000202
TR1 -5561.230113 1456.336047 41.619377 -3425.590242 -1761.653251
0.000000 -96.114496 53.187983 -331.059994 0.000000 -5561.230056
-5561.229999 0.000000
EXC -2654.076993 -2690.891283 -2655.154700 -2680.478027 -2683.947978
-2685.121030
TOT: 1888.1 -5524.4158 -5561.2301 -5525.4935
DFT: 1888.1 -5525.4935 -5561.2301 -5550.8168 -5554.2868
-5555.4598
FOR: 1 0.0086434 0.0003959 -0.0214070
FOR: 2 -0.0029750 0.0030263 0.0133164
FOR: 3 -0.0017673 -0.0057292 0.0009391
FOR: 4 0.0013897 -0.0045055 0.0101972
convergence: 0.000202 0.000000 0.000000371 0.024 0.799 0.030
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000100
TR1 -5561.230113 1456.336480 41.616084 -3425.587471 -1761.653289
0.000000 -96.114496 53.187983 -331.062726 0.000000 -5561.230056
-5561.229999 0.000000
EXC -2654.076488 -2690.890770 -2655.154194 -2680.477512 -2683.947460
-2685.120512
TOT: 1907.6 -5524.4158 -5561.2301 -5525.4935
DFT: 1907.6 -5525.4935 -5561.2301 -5550.8168 -5554.2867
-5555.4598
FOR: 1 0.0053022 0.0016639 -0.0086433
FOR: 2 0.0030161 0.0012930 0.0038441
FOR: 3 -0.0029666 -0.0062583 0.0000300
FOR: 4 0.0047621 -0.0023477 0.0026411
TOT: stopping 0.000000
convergence: 0.000100 0.000000 0.000000244 0.019 1.332 0.015
ANALYSIS PART OF CODE
EIG Nb Nkpt Eigen value Occupation
EIG 1 1 -5.0998695988 2.0000000000
EIG 2 1 -3.9125349099 2.0000000000
EIG 3 1 -3.5938728857 2.0000000000
EIG 4 1 -3.3773530751 2.0000000000
EIG 5 1 -2.9419691191 2.0000000000
EIG 6 1 -2.7223599422 2.0000000000
EIG 7 1 -2.7114645503 2.0000000000
EIG 8 1 -2.4018782955 2.0000000000
EIG 9 1 -2.0792346088 2.0000000000
EIG 10 1 -2.0725995508 2.0000000000
EIG 11 1 -1.9412778743 2.0000000000
EIG 12 1 -1.8908649680 2.0000000000
EIG 13 1 -1.7557728515 2.0000000000
EIG 14 1 -1.7092323738 2.0000000000
EIG 15 1 -1.6549271981 2.0000000000
EIG 16 1 -1.5800542232 2.0000000000
EIG 17 1 -1.0479019659 1.9999999984
EIG 18 1 -0.9611295562 1.9999999910
EIG 19 1 -0.9568486729 1.9999999902
EIG 20 1 -0.8568311989 1.9999999278
EIG 21 1 -0.8231688706 1.9999998584
EIG 22 1 -0.4926036978 1.9998947297
EIG 23 1 0.4924926164 0.0001055044
EIG 24 1 1.7050674095 0.0000000000
EIG 25 1 3.4035655623 0.0000000000
EIG 26 1 4.0793788387 0.0000000000
EIG 27 1 4.1570499188 0.0000000000
EIG 28 1 4.3931700800 0.0000000000
WFG: created WaveFunction in netCDF file
Wannier: kpoints in direction n 1 1
TIM: Number of iterations = 108
TIM: Seconds User: 1912.7 System: 0.0 U+S: 1912.7
TIM: Setup 2.5% 48.3 CPU seconds ( 0.447 sec/iter)
TIM: damden 82.1% 1571.0 CPU seconds ( 14.546 sec/iter)
TIM: localF 4.7% 89.7 CPU seconds ( 0.830 sec/iter)
TIM: nsc energy 10.4% 198.3 CPU seconds ( 1.836 sec/iter)
TIM: Analysis 0.2% 3.7 CPU seconds ( 0.034 sec/iter)
TIM: libtos 0.1% 1.7 CPU seconds ( 0.016 sec/iter)
TIM: ------ ---------------------
TIM: Sum 100.0% 1912.7 CPU seconds ( 17.710 sec/iter)
TIM: ====== =====================
TIM:
TIM: Timing of some individual parts
TIM: nonlocF 6.7% 128.2 CPU seconds ( 1.187 sec/iter)
TIM: -vkbloop 1.2% 23.0 CPU seconds ( 0.213 sec/iter)
TIM: -newdd 5.5% 104.9 CPU seconds ( 0.971 sec/iter)
TIM: Ewald 0.0% 0.5 CPU seconds ( 0.004 sec/iter)
TIM: cal_bec 2.7% 52.2 CPU seconds ( 0.483 sec/iter)
TIM: -loop1 1.1% 20.9 CPU seconds ( 0.193 sec/iter)
TIM: V_NL 2.3% 43.7 CPU seconds ( 0.405 sec/iter)
TIM: V_NL1 2.0% 37.7 CPU seconds ( 0.350 sec/iter)
TIM: V_NL2 0.3% 6.4 CPU seconds ( 0.059 sec/iter)
TIM:
TIM: Timing of individual parts of damden
TIM: damden 30.6% 585.2 CPU seconds ( 5.418 sec/iter)
TIM: -addusdens 4.7% 88.9 CPU seconds ( 0.824 sec/iter)
TIM: -nonlocF 6.7% 128.2 CPU seconds ( 1.187 sec/iter)
TIM: -dipole 0.0% 0.0 CPU seconds ( 0.000 sec/iter)
TIM: -newd 4.7% 89.0 CPU seconds ( 0.824 sec/iter)
TIM: --ddot 1.2% 22.2 CPU seconds ( 0.206 sec/iter)
TIM: -tidyup 5.0% 95.0 CPU seconds ( 0.879 sec/iter)
TIM: H_diagonal 51.5% 985.8 CPU seconds ( 9.128 sec/iter)
TIM: -apply_H 41.2% 787.7 CPU seconds ( 7.293 sec/iter)
TIM: -vnlwav 6.4% 122.2 CPU seconds ( 1.132 sec/iter)
TIM: -wf_FFT 31.1% 594.4 CPU seconds ( 5.503 sec/iter)
TIM: -Updat_wf 0.2% 4.6 CPU seconds ( 0.043 sec/iter)
TIM: -diag_HEEV 0.0% 0.9 CPU seconds ( 0.008 sec/iter)
TIM: -BLAS_ops 10.3% 197.8 CPU seconds ( 1.832 sec/iter)
TIM: -Restart 4.7% 89.5 CPU seconds ( 0.829 sec/iter)
TIM: -Eig. proj 0.1% 1.2 CPU seconds ( 0.011 sec/iter)
TIM: -Residual 1.0% 19.5 CPU seconds ( 0.181 sec/iter)
TIM: Subroutine apply_H was called 327 times ( 2.409 sec/call)
TIM: -Form_BHB 0.9% 17.8 CPU seconds ( 0.165 sec/iter)
TIM: -vec_rotat 3.9% 74.1 CPU seconds ( 0.686 sec/iter)
TIM: -residual 1.0% 19.5 CPU seconds ( 0.181 sec/iter)
clexit: exiting the program

Au4 25ryd Relax 2 2

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&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

& This job was run on not implemented

FILE_IO: Reading netCDF formatted input from file: ./tmp3dcNa5

Structure: lattice scaling factor = 1.00000000

Structure: no spherical constrained pair was found

tmp_read: ------------------------- input summary -------------------------

PAD: ecut (wave function cutoff) = 340.1000 eV

density_mixing: Updating charge using Pulay mixing

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