标题: 求助：二氧化碳催化加氢过渡态搜索INCAR报错 [打印本页] 作者Author: cao0818 时间: 2023-7-13 14:56 标题: 求助：二氧化碳催化加氢过渡态搜索INCAR报错 INCAR如下
#Starting parameters
SYSTEM = 1
ISTART = 0 #From scratch
ICHARG = 2 #Initial charge density guess
LREAL = Auto #Real space
#Parameters for electronic SCF iterations
ENCUT = 500 #Cut-off energy
ALGO = N #Electronic optimization algorithm
LDIAG = .TRUE. #Diagonalization of subspaces
NELM = 60 #Maximum steps of electron relaxation
NELMIN = 6 #Minimum steps of electron relaxation
EDIFF = 1.0E-04 #Allowable error in total energy calculation
ISMEAR = 0 #Methfessel-Paxton
SIGMA = 0.1 #Integral widening
NSW = 500 #Mximum steps of ion relaxation
ISIF = 2 #Just relax ion locations
EDIFFG = -0.05 #End conditions for ion relaxation motion