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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),
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
,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
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