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