Calcium caculation
Posted: Fri Apr 25, 2014 7:15 am
I'm using exchange correlation function GGA(PW91 ver) and calculating N2 gas adsorption calculation to Cacium - porphyrin that has 4 nitrogen atoms around the metal atom and Carbon and a calcium atom. My INCAR file is like this :
SYSTEM = graphene
Starting parameters for this run:
NWRITE = 2 write-flag
ISTART = 0 job : 0-new, 1-cont, 2-samecut
ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
Electronic Relaxation:
PREC = high low | medium | high
ENCUT = 400 kinetic energy cutoff (eV)
ISPIN = 2
MAGMOM = 66*0 6*0 1*1
NELMDL = -9 number of delayed ELM steps
NELM = 120 number of ELM steps
EDIFF = 1E-05 energy stopping-criterion for ELM
LREAL = .FALSE. real-space projection (.FALSE., .TRUE., On, Auto)
IALGO = 48 algorithm (8=CG for small, 48=RMM for big systems)
ADDGRID = .TRUE.
LCHARG = .FALSE.
LWAVE = .FALSE.
## Van der Waals
LVDW = .FALSE.
NSW = 450 max number of geometry steps
NELMIN = 6
IBRION = 2 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
EDIFFG = -0.01 force (eV/A) stopping-criterion for geometry steps
ISIF = 1 (1:force=y stress=trace only ions=y shape=n volume=n)
ISYM = 0 (1-use symmetry, 0-no symmetry)
POTIM = 0.02 initial time step for geo-opt (increase for soft sys)
# DOS related values:
// ISMEAR = -1 (-5:tet_b,-4:tet,-3:scan,-1:Fermi,0:gaus,1:MP)
// SIGMA = 0.01 broadening in eV
#
NPAR=4
when I start to operate calculation, 4 nitrogen atoms around Ca massed on graphene surface and also error is occured. I wonder why calculation becomes kinda catastrophe.
SYSTEM = graphene
Starting parameters for this run:
NWRITE = 2 write-flag
ISTART = 0 job : 0-new, 1-cont, 2-samecut
ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
Electronic Relaxation:
PREC = high low | medium | high
ENCUT = 400 kinetic energy cutoff (eV)
ISPIN = 2
MAGMOM = 66*0 6*0 1*1
NELMDL = -9 number of delayed ELM steps
NELM = 120 number of ELM steps
EDIFF = 1E-05 energy stopping-criterion for ELM
LREAL = .FALSE. real-space projection (.FALSE., .TRUE., On, Auto)
IALGO = 48 algorithm (8=CG for small, 48=RMM for big systems)
ADDGRID = .TRUE.
LCHARG = .FALSE.
LWAVE = .FALSE.
## Van der Waals
LVDW = .FALSE.
NSW = 450 max number of geometry steps
NELMIN = 6
IBRION = 2 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
EDIFFG = -0.01 force (eV/A) stopping-criterion for geometry steps
ISIF = 1 (1:force=y stress=trace only ions=y shape=n volume=n)
ISYM = 0 (1-use symmetry, 0-no symmetry)
POTIM = 0.02 initial time step for geo-opt (increase for soft sys)
# DOS related values:
// ISMEAR = -1 (-5:tet_b,-4:tet,-3:scan,-1:Fermi,0:gaus,1:MP)
// SIGMA = 0.01 broadening in eV
#
NPAR=4
when I start to operate calculation, 4 nitrogen atoms around Ca massed on graphene surface and also error is occured. I wonder why calculation becomes kinda catastrophe.