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标题: 求助复现固态电解质的DOS计算与原文相差很多 [打印本页]

作者
Author: Hyi 时间: 2025-9-12 15:11
标题: 求助复现固态电解质的DOS计算与原文相差很多
各位老师，我在复现文章本征结构时，复现的结果与原文相差很多，结构是一样的有大佬指点一下吗？
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图一是文献中的DOS图，图二是我自己的图。体系为固态电解质
静态自洽的INCAR：

###inital ###
SYSTEM = LZC-SO-SCF
ISTART = 0
ICHARG = 2
IVDW = 12
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE.
LVHAR = .FALSE.
LELF = .TRUE.
LORBIT = 11
###Electronic Relaxatio###
ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
NELM =  100          (Max electronic SCF steps)
NELMIN =  5          (Min electronic SCF steps)
EDIFF  =  1E-5       (SCF energy convergence; in eV)
GGA = PE
LREAL = Auto
PREC = Accurate
ENCUT = 600
###Ionic Relaxation###
NSW =  0       (Max electronic SCF steps)
IBRION =  -1          (Algorithm: 0-MD; 1-Quasi
POTIM = 0.1
#NFREE = 2
ISIF = 3
NSIM = 4
EDIFFG = -3E-2
ALGO = Normal
LMAXMIX = 4
AMIN = 0.01
###Magnetic paraments###
ISPIN = 1
### DFT+U  ###
#LDAU = .TRUE.
#LDAUTYPE = 2
#LSCALU = .FALSE.
#LDAUL =  2 -1
#LDAUU = 2.50 0.00
#LDAUJ = 0.00 0.00
这是计算DOS的INCAR:
###inital ###
SYSTEM = LZC-SO-DOS
ISTART = 1
ICHARG = 11
IVDW = 12
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .FALSE.
LVHAR = .FALSE.
LELF = .TRUE.
LORBIT = 11
###Electronic Relaxatio###
ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
NELM =  100          (Max electronic SCF steps)
NELMIN =  5          (Min electronic SCF steps)
EDIFF  =  1E-5       (SCF energy convergence; in eV)
GGA = PE
LREAL = Auto
PREC = Accurate
ENCUT = 600
###Ionic Relaxation###
NSW =  0       (Max electronic SCF steps)
IBRION =  -1          (Algorithm: 0-MD; 1-Quasi
POTIM = 0.1
#NFREE = 2
ISIF = 3
NSIM = 4
EDIFFG = -3E-2
ALGO = Normal
LMAXMIX = 4
AMIN = 0.01
###Magnetic paraments###
ISPIN = 1
### DFT+U  ###
#LDAU = .TRUE.
#LDAUTYPE = 2
#LSCALU = .FALSE.
#LDAUL =  2 -1
#LDAUU = 2.50 0.00
#LDAUJ = 0.00 0.00

作者
Author: sobereva 时间: 2025-9-13 01:39
如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题明确体现出此帖内容是求助或提问，并清楚、准确反映出帖子具体内容，避免有任何歧义和含糊性，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题 “DOS计算” 改了，以后务必注意！

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