HPC/Benchmarks/Generation 1 vs 2/vasp/input

From CNM Wiki
Jump to navigation Jump to search

INCAR

SYSTEM = Al12Mg17
ISTART = 0
ISMEAR = 1
SIGMA  = 0.1
ISIF   = 3
PREC   = HIGH
IBRION = 2
LWAVE  = .FALSE.
LCHARG = .FALSE.
LREAL  = .TRUE.
ENCUT  = 346

KPOINTS

KPOINTS file
0
Monkhorst-Pack
10 10 10
0 0 0

POSCAR

Al12Mg17
1.0000000000
-5.2719000000 5.2719000000 5.2719000000
5.2719000000 -5.2719000000 5.2719000000
5.2719000000 5.2719000000 -5.2719000000
12 17
Direct
0.3679000000 0.3679000000 0.1908000000    Al
0.1771000000 0.1771000000 0.8092000000    Al
0.6321000000 0.8229000000 0.0000000000    Al
0.8229000000 0.6321000000 0.0000000000    Al
0.1908000000 0.3679000000 0.3679000000    Al
0.3679000000 0.1908000000 0.3679000000    Al
0.0000000000 0.8229000000 0.6321000000    Al
0.1771000000 0.8092000000 0.1771000000    Al
0.8092000000 0.1771000000 0.1771000000    Al
0.8229000000 0.0000000000 0.6321000000    Al
0.0000000000 0.6321000000 0.8229000000    Al
0.6321000000 0.0000000000 0.8229000000    Al
0.3975000000 0.3975000000 0.7164000000    Mg
0.6811000000 0.6811000000 0.2836000000    Mg
0.6025000000 0.3189000000 0.0000000000    Mg
0.3189000000 0.6025000000 0.0000000000    Mg
0.7164000000 0.3975000000 0.3975000000    Mg
0.3975000000 0.7164000000 0.3975000000    Mg
0.0000000000 0.3189000000 0.6025000000    Mg
0.6811000000 0.2836000000 0.6811000000    Mg
0.2836000000 0.6811000000 0.6811000000    Mg
0.3189000000 0.0000000000 0.6025000000    Mg
0.0000000000 0.6025000000 0.3189000000    Mg
0.6025000000 0.0000000000 0.3189000000    Mg
0.6480000000 0.6480000000 0.6480000000    Mg
0.0000000000 0.0000000000 0.3520000000    Mg
0.3520000000 0.0000000000 0.0000000000    Mg
0.0000000000 0.3520000000 0.0000000000    Mg
0.0000000000 0.0000000000 0.0000000000    Mg

POTCAR

PAW_GGA Al 05Jan2001
3.00000000000000000
parameters from PSCTR are:
VRHFIN =Al: s2p1
LEXCH  = 91
EATOM  =    53.6910 eV,    3.9462 Ry
...

PAW_GGA Mg 05Jan2001
2.00000000000000000
parameters from PSCTR are:
VRHFIN =Mg: s2p0
LEXCH  = 91
EATOM  =    23.0823 eV,    1.6965 Ry
...

(abbreviated)