Resumen

C3N4

Stacking A - PBE

Parametros de red

7.1302343682137845 -0.0000000000021235 0.0000000000000000
-3.5651171840605493 6.1749640978197800 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.8889556855914575

Number of atoms

= 28
C free energy


= -0.0608432
N fre energy


= -0.06659591
free energy


= -235.36675508 eV
Normalized Energy

= -8.405955 eV/atom
Binding Energy


= -233.663226 eV
Binding Energy Normalized
= -8.345115216 eV/atom
Cell volumen


= 347.34 3

Space Group 187 D3h-1 P-6m2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking B - PBE

Parametros de red

7.1299438268738120 -0.0000000000020687 0.0000000000000000
-3.5649719133905200 6.1770407928809119 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.2152302393891814

Number of atoms

= 28
C free energy


= -0.0608432
N fre energy


= -0.06659591
free energy TOTEN

= -235.82139820 eV
Normalized Energy

= -8.422192 eV/atom
Binding Energy


= eV
Binding Energy Normalized
= eV/atom
Cell volumen


= 317.77 3

Space Group 38 C2v-14 Amm2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600


Stacking C - PBE

Parametros de red

7.1299193926237887 -0.0000000000020688 0.0000000000000000
-3.5649596962655097 6.1769905368714042 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.2217040530483176

free energy TOTEN = -235.82163600 eV
Normalized Energy = -8.422201 eV/atom
Cell volumen
= 318.05 3

Space Group 38 C2v-14 Amm2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking D - PBE

Parametros de red

7.1313379201902771 -0.0000000000020820 0.0000000000000000
-3.5656689600487517 6.1759198018658088 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.3119493170857561

free energy TOTEN = -235.81960719 eV
Normalized Energy = -8.422128 eV/atom
Cell volumen
= 322.04 3

Space Group 187 D3h-1 P-6m2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking E - PBE

Parametros de red

7.1326248014845417 -0.0000000000020687 0.0000000000000000
-3.5663124006958635 6.1770342737583013 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.1497260656493697

free energy TOTEN = -235.94975585 eV
Normalized Energy = -8.426776 eV/atom
Cell volumen
= 315.01 3

Space Group 194 D6h-4 P6_3/mmc

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking F - PBE

Parametros de red





free energy TOTEN = - eV
Normalized Energy = eV/atom
Cell volumen
= 3

Space Group

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking A opt86-vdw

Parametros de red

7.1206791322462806 -0.0000000000021561 0.0000000000000000
-3.5603395660768897 6.1666890207327603 0.0000000000000000
0.0000000000000000 0.0000000000000000 6.8063075849986472

Number of atoms

= 28
C free energy


= 1.0513374
N fre energy


= 1.3544986

free energy TOTEN = -199.96314995 eV
Normalized Energy = -7.141541 eV/atom
Cell volumen
= 298.87 3

Space Group 187 D3h-1 P-6m2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking B opt86-vdw

Parametros de red

7.1187564468501288 -0.0000000000021502 0.0000000000000000
-3.5593782233788218 6.1692344943391291 0.0000000000000000
0.0000000000000000 0.0000000000000000 6.0764278133294223

free energy TOTEN = -201.05711213 eV
Normalized Energy = -7.180611 eV/atom
Cell volumen
= 266.86 3

Space Group 38 C2v-14 Amm2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking C opt86-vdw

Parametros de red

7.1187897222288461 -0.0000000000021506 0.0000000000000000
-3.5593948610681800 6.1691931711772892 0.0000000000000000
0.0000000000000000 0.0000000000000000 6.0758246316280404

free energy TOTEN = -201.05713128 eV
Normalized Energy = -7.180611 eV/atom
Cell volumen
= 266.83 3

Space Group 38 C2v-14 Amm2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking D opt86-vdw

Parametros de red

7.1213900055399089 -0.0000000000021581 0.0000000000000000
-3.5606950027237008 6.1673046550639148 0.0000000000000000
0.0000000000000000 0.0000000000000000 6.3070570824700649

free energy TOTEN = -200.86252053 eV
Normalized Energy = -7.173661 eV/atom
Cell volumen
= 277.00 3

Space Group 187 D3h-1 P-6m2

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking E opt86-vdw

Parametros de red

7.1226083645184985 -0.0000000000021432 0.0000000000000000
-3.5613041822129756 6.1683597848903036 0.0000000000000000
0.0000000000000000 0.0000000000000000 6.2612906586762938

free energy TOTEN = -201.05209406 eV
Normalized Energy = -7.180431 eV/atom
Cell volumen
= 275.09 3

Space Group 194 D6h-4 P6_3/mmc

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600

Stacking E opt86-vdw

Parametros de red





free energy TOTEN = - eV
Normalized Energy = - eV/atom
Cell volumen
= 3

Space Group

KPOINTS = 6 6 5
TOTAL-FORCE < 0.001
PARAMETERS < 0.0001
ENERGY-CUTOFF = 600