计算化学公社

标题: VASP过渡态优化离子步一直不收敛 [打印本页]

作者
Author: Q-Chembio-llg 时间: 2021-9-2 16:35
标题: VASP过渡态优化离子步一直不收敛
如题，想把得到的过渡态用IBRION=1优化一下，但是离子步一直不收敛，麻烦各位老师给些建议，INCAR文件如下，谢谢各位老师！
ISTART = 1
GGA=PE
POTIM=0.3
ISYM=0
------------------------------------------
Electronic Relaxation:
------------------------------------------
LREAL  = Auto
PREC = Normal
EDIFF  = 1e-5
ALGO  = Fast
NELM=  2000
NELMIN = 2
ISIF = 2
ISPIN  = 2
ENCUT= 500
-------------------------------------------
Ionic Relaxation:
-------------------------------------------
EDIFFG =-3e-2
NSW = 1000
IBRION = 1
--------------------------------------------
DOS Related:
--------------------------------------------
ISMEAR = 1
SIGMA = 0.1
----------------------------------------------
DFT-D3 Dispersion Correction Related
----------------------------------------------
IVDW=11
--------------------------------------------
Output Control:
--------------------------------------------

欢迎光临计算化学公社 (http://bbs.keinsci.com/)