关于能带的一个问题
计算单层的As2S3,我是直接切010面,然后再B方向上建立20的真空层
我的INCAR
SYSTEM = As2S3
ENCUT = 400
ISTART = 1
ICHARG = 11
NSW = 0
ISMEAR = 1
IBRION = -1
ISIF = 2
EDIFF = 1E-06
EDIFFG = 1E-03
PREC = N
LWAVE = T
LCHARG = T
LREAL = F
和POSCAR
As2S3\(0\1\0)
1.00000000000000
11.4212288333626564 0.0000000000000000 0.0280440899269627
0.0000000000000000 22.7368645405135830 0.0000000000000000
-0.0402149039917981 0.0000000000000000 4.5588224462435587
As S
4 6
Direct
0.2323391239330965 0.0359847504238005 0.6444406294397363
0.0168479907882127 0.0916475511932443 0.1466016934230126
0.7323391389330942 0.0875752505762008 0.1444406154397422
0.5168480167882148 0.0319124488067533 0.6466016784230150
0.0991139706191384 0.0060186027136534 0.9891430531555193
0.1514090840459382 0.1224560204211939 0.4923244773408803
0.3776298376136149 0.0785067108040647 0.9268901696408468
0.5991139856191362 0.1175313992863413 0.4891430231555168
0.6514090690459404 0.0011039755788034 0.9923244773408806
0.8776298076136125 0.0450432911959370 0.4268901996408495
............
和KPOINTS
KPOINT
10
line
rec
0.0 0.0 0.0 1
0.0 0.5 0.0 1
0.0 0.5 0.0 1
0.0 0.5 0.5 1
0.0 0.5 0.5 1
0.0 0.0 0.5 1
0.0 0.0 0.5 1
0.0 0.0 0.0 1
计算的结果是这样,为什么上半部分能带没有向下的,我这是不是错了?应该怎么修改?
我的
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祝福
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