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孟浩宇12

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虫号: 29200535
注册: 2022-03-17
性别: GG
专业: 电化学分析

[求助] 在VASP中进行结构优化的时候，CONTCAR文件一直都是0

我在使用VASP的时候，，CONTCAR文件一直都是0，实在是想不到原因，感谢各位老师不吝赐教。以下是我的输入文件 INCAR
##### initial parameters I/O #####
SYSTEM = NiCoZnP
#KPAR = 4
NCORE = 12 # number of compute cores that work on an individual orbital
ISTART = 1 # whether or not to read the WAVECAR file.
ICHARG = 1 # how VASP constructs the initial charge density.
LWAVE = .TRUE. # whether the wavefunctions are written to the WAVECAR file
LCHARG = .TRUE. # LCHARG determines whether the charge densities (files CHGCAR and CHG) are written.
LVTOT = .FALSE. # whether the total local potential is written to the LOCPOT file
LVHAR = .FALSE. # whether the electrostatic potential is written to the LOCPOT file
LELF = .FALSE. # whether to create an ELFCAR file or not.
# LORBIT = 11 # determines whether the PROCAR or PROOUT files are written.

#### Electronic Relaxation ####
ENCUT = 400 # cutoff energy for the planewave basis set in eV
ISMEAR = 1 # how the partial occupancies are set for each orbital.
SIGMA = 0.2 # the width of the smearing in eV.
EDIFF = 1E-5 # global break condition for the electronic SC-loop
NELMIN = 5 # specifies the minimum number of electronic SCF steps.
NELM = 600 # maximum number of electronic SC (selfconsistency) steps
GGA = PE # type of generalized-gradient-approximation one wishes to use.
LREAL = Auto # whether the projection operators are evaluated in real-space or in reciprocal space.
#LDIPOL = .TRUE.
#IDIPOL = 3 # add dipole correction
ISYM = 0 # determines the way VASP treats symmetry.
# ALGO = Fast # electronic minimisation algorithm
PREC = Normal # specifies the "precision"-mode
# ADDGRID = .TRUE. # whether an additional support grid is used for the evaluation of the augmentation charges
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
# MAXMIX = 40

#### Magnetic parameters ####
ISPIN = 2
MAGMOM = 18*2.0 30*0.0 18*2.0 20*2.0
# NUPDOWN = 0
# VOSKOWN = 1

#### Geometry opt parameters ####
EDIFFG = -0.08 # EDIFFG defines the break condition for the ionic relaxation loop.
IBRION = 2 # IBRION determines how the ions are updated and moved.
POTIM = 0.2 # POTIM sets the time step (MD) or step width scaling (ionic relaxations).
NSW = 300 # maximum number of ionic steps.
ISIF = 2 # determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change
# NFREE = 2

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