计算化学公社

标题: VASP进行结构优化，为啥 POSCAR 也变了？ [打印本页]

作者
Author: wmg166 时间: 2023-5-18 12:01
标题: VASP进行结构优化，为啥 POSCAR 也变了？
在超算平台上用VASP进行结构优化，为啥 POSCAR 也变了？  ，好像变得不像晶体了，有的原子跑到对面 slab 里面去了。上图 POCAR  ，下图 CONTCAR。这是 INCAR

Global Parameters
ISTART =  1          (Read existing wavefunction; if there)
ISPIN  =  1          (Non-Spin polarised DFT)
# ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.    (Projection operators: automatic)
ENCUT  =  550       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal    (Precision level)
LWAVE  = .TRUE.       (Write WAVECAR or not)
LCHARG = .FALSE.    (Write CHGCAR or not)
ADDGRID= .FALSE.    (Increase grid; helps GGA convergence)
# LVTOT  = .TRUE.    (Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .TRUE.    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =          (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE.    (Real space distribution; supercells)
# NPAR = 4          (Max is no. nodes; don't set for hybrids)
# Nwrite = 2          (Medium-level output)
# KPAR = 2          (Divides k-grid into separate groups)
# NGX = 500       (FFT grid mesh density for nice charge/potential plots)
# NGY = 500       (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500       (FFT grid mesh density for nice charge/potential plots)

Electronic Relaxation
ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
NELM =  90          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-05       (SCF energy convergence; in eV)
# GGA  =  PS          (PBEsol exchange-correlation)

Ionic Relaxation
NSW =  200       (Max ionic steps)
IBRION =  2          (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02       (Ionic convergence; eV/AA)
# ISYM =  2          (Symmetry: 0=none; 2=GGA; 3=hybrids)

作者
Author: jiangning198511 时间: 2023-5-19 12:27
从新提交以上试试，应该是误操作了

欢迎光临计算化学公社 (http://bbs.keinsci.com/)