计算化学公社

标题: SSNEB处理图像时关于能垒和分段收敛的问题 [打印本页]

作者
Author: hahahahaha 时间: yesterday 09:52
标题: SSNEB处理图像时关于能垒和分段收敛的问题
在进行YSZ相变计算时，得出的结果为：
0       0.000000    -905.330700       0.000000
1       0.024985    -905.418700       -0.088000
2       0.039293    -905.403000       -0.072300
3       0.042904    -905.543500       -0.212800
4       0.046261    -906.011600       -0.680900
5       0.040054    -906.693500       -1.362800
6       0.038038    -907.321000       -1.990300
7       0.039709    -907.710800       -2.380100
8       0.027546    -907.865500       -2.534800
9       0.000000    -907.786100       -2.455400

那么他的相变能垒究竟为多少？是否还应该对其进行分段收敛计算？大概步骤？
INCAR如下：SYSTEM = opt

#Start Parameters
PREC = A
ISTART = 1
ICHARG = 2
ALGO = Normal
GGA = PE
NCORE = 4

#Electronic Relaxation
NELM = 60
NELMIN = 4
#NELMDL = -3
EDIFF = 1E-6
LREAL = AUTO
ENCUT = 600

#Ionic Relaxation
EDIFFG = -0.05
NSW = 500
IBRION = 3
ISIF = 3
ISMEAR = 0
SIGMA = 0.05
POTIM = 0
ICHAIN = 0
SPRING = -5
IMAGES = 8
IOPT = 3
LNEBCELL = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
ICHARG = 2
LASPH = .TRUE.
LREAL = Auto
#ISPIN = 2
ISYM = 0

LCLIMB = .TRUE.
如果有需要，我将附上我的详细计算步骤

欢迎光临计算化学公社 (http://ccc.keinsci.com/)