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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
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