用gulp计算合金弹性常数_求VASP计算Fe-Mn合金弹性常数的INCAR - 第一原理 - 小木虫 - 学术 科研 互动社区...

这是我计算呢Ni的，FeMn铁磁的可以试着用这个，但是别的磁性状态似乎很麻烦

SYSTEM = Ni

PREC = High

ISTART = 0 # job : 0-new 1-cont 2-samecut

ICHARG = 0  ## charge from orbitals

ISMEAR = -5 #( ISMEAR=-5 ). This method also gives a good account for the electronic density of states (DOS)

ENCUT = 350 # energy cut-off for the calculation

IBRION = 6  # calculate th, 2 use CG algorithm

EDIFF = 5E-6 # stopping-criterion for ELM

EDIFFG = 5E-5 #threshold for forces and stress tensor,stopping-criterion for IOM

SIGMA = 0.05 # broadening in eV -4-tet -1-fermi 0-gaus

ISPIN  = 1 #    pin polarized calculation (2-yes 1-no)

NSW      3   #  mber of steps for ionic upd

ISIF = 3

ADDGRID = .TRUE.

NGX = 45

NGY = 80

NGZ = 48

RWIGS =  1.286

LREAL = .FALSE.

LWAVE = .FALSE. # Do not write WAVECAR

LCHARG= .FALSE. # Do not write CHGCAR, CHG

LVPOT = .FALSE. # Do not write LOCPOT

LVHAR = .FALSE. # Do not write LOCPOT

NELMIN = 3

NFREE = 2

POTIM = 0.02，