计算细节
H2O弛豫
$ cat INCAR
INCAR created by Atomic Simulation Environment
ENCUT = 520.000000
SIGMA = 0.050000
EDIFFG = -3.00e-02
ALGO = Fast
GGA = PE
PREC = Normal
IBRION = 2
ISMEAR = 0
NSW = 1000
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL = .FALSE.
$ cat KPOINTS
KPOINTS created by Atomic Simulation Environment
0
Gamma
1 1 1
0 0 0
$ grep TITEL POTCAR
TITEL = PAW_PBE H 15Jun2001
TITEL = PAW_PBE O 08Apr2002
$ cat CONTCAR
H O
1.00000000000000
15.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 15.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
H O
2 1
Direct
0.5000000000000000 0.5511700331925511 0.4801208237006717
0.5000000000000000 0.4488299668074490 0.4801208237006717
0.5000000000000000 0.5000000000000000 0.5198813859319917
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
$ tail -1 vasp.out
reached required accuracy - stopping structural energy minimisation
$ grep sigma OUTCAR | tail -1
energy without entropy= -14.21977328 energy(sigma->0) = -14.21977328
H2O振动
$ cat INCAR
INCAR created by Atomic Simulation Environment
ENCUT = 520.000000
POTIM = 0.015000
SIGMA = 0.050000
ALGO = Fast
GGA = PE
PREC = Normal
IBRION = 5
ISMEAR = 0
NELM = 999
NFREE = 2
NSW = 1
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL = .FALSE.
$ grep meV OUTCAR
1 f = 115.217449 THz 723.932586 2PiTHz 3843.240310 cm-1 476.501240 meV
2 f = 111.923744 THz 703.237623 2PiTHz 3733.374124 cm-1 462.879564 meV
3 f = 47.564240 THz 298.854937 2PiTHz 1586.572235 cm-1 196.709957 meV
4 f = 1.551205 THz 9.746511 2PiTHz 51.742639 cm-1 6.415272 meV
5 f = 0.316558 THz 1.988991 2PiTHz 10.559228 cm-1 1.309178 meV
6 f/i= 0.012925 THz 0.081213 2PiTHz 0.431147 cm-1 0.053455 meV
7 f/i= 1.247288 THz 7.836941 2PiTHz 41.605047 cm-1 5.158370 meV
8 f/i= 2.219820 THz 13.947542 2PiTHz 74.045231 cm-1 9.180442 meV
9 f/i= 2.632461 THz 16.540241 2PiTHz 87.809449 cm-1 10.886988 meV
H2弛豫
$ cat INCAR
INCAR created by Atomic Simulation Environment
ENCUT = 520.000000
SIGMA = 0.050000
EDIFFG = -3.00e-02
ALGO = Fast
GGA = PE
PREC = Normal
IBRION = 2
ISMEAR = 0
NSW = 1000
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL = .FALSE.
$ cat KPOINTS
KPOINTS created by Atomic Simulation Environment
0
Gamma
1 1 1
0 0 0
$ grep TITEL POTCAR
TITEL = PAW_PBE H 15Jun2001
$ cat CONTCAR
H
1.00000000000000
15.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 15.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
H
2
Direct
0.5000000000000000 0.5000000000000000 0.5250084864229504
0.5000000000000000 0.5000000000000000 0.4749915135770496
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
$ tail -1 vasp.out
reached required accuracy - stopping structural energy minimisation
$ grep sigma OUTCAR | tail -1
energy without entropy= -6.77111859 energy(sigma->0) = -6.77111859
H2振动
$ cat INCAR
INCAR created by Atomic Simulation Environment
ENCUT = 520.000000
POTIM = 0.015000
SIGMA = 0.050000
ALGO = Fast
GGA = PE
PREC = Normal
IBRION = 5
ISMEAR = 0
NELM = 999
NFREE = 2
NSW = 1
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL = .FALSE.
$ grep meV OUTCAR
1 f = 129.946185 THz 816.475959 2PiTHz 4334.538025 cm-1 537.414415 meV
2 f = 1.532109 THz 9.626522 2PiTHz 51.105639 cm-1 6.336294 meV
3 f = 1.499962 THz 9.424540 2PiTHz 50.033348 cm-1 6.203347 meV
4 f/i= 0.000022 THz 0.000139 2PiTHz 0.000739 cm-1 0.000092 meV
5 f/i= 0.003081 THz 0.019359 2PiTHz 0.102776 cm-1 0.012743 meV
6 f/i= 0.031434 THz 0.197507 2PiTHz 1.048535 cm-1 0.130002 meV
O2弛豫
$ cat INCAR
INCAR created by Atomic Simulation Environment
ENCUT = 520.000000
SIGMA = 0.050000
EDIFFG = -3.00e-02
ALGO = Fast
GGA = PE
PREC = Normal
IBRION = 2
ISMEAR = 0
ISPIN = 2
LORBIT = 10
NSW = 1000
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL = .FALSE.
MAGMOM = 2*1.0000
$ cat KPOINTS
KPOINTS created by Atomic Simulation Environment
0
Gamma
1 1 1
0 0 0
$ grep TITEL POTCAR
TITEL = PAW_PBE O 08Apr2002
$ cat CONTCAR
O
1.00000000000000
15.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 15.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
O
2
Direct
0.5000000000000000 0.5000000000000000 0.5410865744056789
0.5000000000000000 0.5000000000000000 0.4589134255943211
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
$ tail -1 vasp.out
reached required accuracy - stopping structural energy minimisation
$ grep sigma OUTCAR | tail -1
energy without entropy= -9.85989701 energy(sigma->0) = -9.85989701
O2振动
$ cat INCAR
INCAR created by Atomic Simulation Environment
ENCUT = 520.000000
POTIM = 0.015000
SIGMA = 0.050000
ALGO = Fast
GGA = PE
PREC = Normal
IBRION = 5
ISMEAR = 0
ISPIN = 2
LORBIT = 10
NELM = 999
NFREE = 2
NSW = 1
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL = .FALSE.
MAGMOM = 2*1.0000
$ grep meV OUTCAR
1 f = 47.063643 THz 295.709591 2PiTHz 1569.874107 cm-1 194.639653 meV
2 f = 0.692483 THz 4.350999 2PiTHz 23.098745 cm-1 2.863880 meV
3 f = 0.683547 THz 4.294852 2PiTHz 22.800668 cm-1 2.826924 meV
4 f/i= 0.000421 THz 0.002644 2PiTHz 0.014038 cm-1 0.001741 meV
5 f/i= 0.001738 THz 0.010919 2PiTHz 0.057968 cm-1 0.007187 meV
6 f/i= 0.003568 THz 0.022418 2PiTHz 0.119016 cm-1 0.014756 meV