计算化学公社

标题: vasp+vtst做一个SrFeO3的氧迁移的CINEB过渡态搜索求助 [打印本页]

作者
Author: wzcsdust 时间: 2025-5-10 20:54
标题: vasp+vtst做一个SrFeO3的氧迁移的CINEB过渡态搜索求助
大佬们好，我现在在做一个SrFeO3的氧迁移的CINEB过渡态搜索（只有一种氧）， (, 下载次数 Times of downloads: 8) 2x2x2扩包，我分别O22跟O23作为初末态，进行结构优化，达到了收敛标准。
通过dist.pl检查返回值是2.69936914319742，我插入了5个点跑了20个小时nebef.pl的结果
0       0.041409    -262.517600       0.000000
1       0.293590    -262.682600       -0.165000
2       0.535805    -262.555700       -0.038100
3       0.620835    -263.076200       -0.558600
4       0.293127    -262.503300       0.014300
5       0.549613    -262.874800       -0.357200
6       0.041310    -262.517600       0.000000
用nebmovie.pl检查 (, 下载次数 Times of downloads: 5) ，也是没问题的
我的过渡态搜索INCAR文件：
Global Parameters
ISTART =  1          (Read existing wavefunction, if there)
ISPIN  =  2          (Non-Spin polarised DFT)
ICHARG = 2
LREAL  = .FALSE.    (Projection operators: automatic)
ENCUT  =  500       (Cut-off energy for plane wave basis set, in eV)
LWAVE  = .FALSE.       (Write WAVECAR or not)
LCHARG = .FALSE.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (Increase grid, helps GGA convergence)
LREAL= AuTo
NPAR = 10
# 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)
# NWRITE = 2          (Medium-level output)
# KPAR = 2          (Divides k-grid into separate groups)
# NGXF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGYF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGZF = 300       (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 =  5          (Min electronic SCF steps)
EDIFF  =  1E-6       (SCF energy convergence, in eV)
# GGA  =  PS          (PBEsol exchange-correlation)

Ionic Relaxation
NSW =  3000       (Max ionic steps)
IBRION = 1
POTIM = 0.1
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -0.05       (Ionic convergence, eV/AA)
# ISYM =  2          (Symmetry: 0=none, 2=GGA, 3=hybrids)

ICHAIN = 0
LCLIMB = .TRUE.
SPRING = -5
IMAGES = 5
求大佬们指点

欢迎光临计算化学公社 (http://ccc.keinsci.com/)