incar

来自「已经编译好的levoo程序」· 代码 · 共 37 行

System = H2O molecule

ISTART = 1  restart (0,1,2)
IALGO = 48  sub-space diagon. algorithm for large systems / parallel comp. 
EDIFF = 1.0E-5   energy precision
#NELM =15
GGA = 91         GGA used
ISPIN=1      spin polarisation (1 - off; 2 - on)
NUPDOWN=0    up/down difference in numbers of electrons
LREAL=.FALSE.  real-space projection operators (faster but less accurate)
#ROPT = 2.5 1.0 is needed for real-space pp
#LCHARG = .FALSE. not to write the charge density (to save the disk space)
ISYM = 1 - symmetry on (=1) or off (=0 to save memory)
#NPAR=8  - # of PEs per band

PREC=HIGH
#ENAUG  =  1500 augmentation charge cutoff


EDIFFG = -0.01 relax tolerance for: forces when negative; energy when positive
NSW = 0
IBRION = 2    relaxation method: (-1 - no; 0 - MD; 1 - QN; 2 - CG; 3 - dMD)
ISIF = 0      stress/relax_ions/relax_cell (0 - n/y/n; 2 - y/y/n; 3 - y/y/y) 
POTIM = 0.05  step for ionic relaxation

RWIGS  =  1.0 1.0

ICHARG=-11 keeps the density fixed (DOS or BAND options)
EMIN = -30  minimal energy for DOS
EMAX =  10  maximal energy for DOS
ISMEAR = 0  smearing (0 - gaussian; 1,2,... - MP order N; -4,-5 - tetrah)  
#SIGMA = 0.2

#NBMOD=1
#LPARD=.TRUE.
#IBAND= 97