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夜幕沉梦

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 9.5
散金: 5
帖子: 9
在线: 5.4小时
虫号: 25090136
注册: 2021-01-27
专业: 半导体光电子器件

[求助] HSE06杂化泛函计算能带

大家好，想跟大家请教一个问题。我用VASP进行HSE06杂化泛函能带计算时，先进行了晶胞结构优化，然后做了SCF自洽计算，之后用HSE06杂化泛函进行了能带计算。可是当我把BANDS文件导入Origin画图后，出来的图确实锯齿状的，请问我哪里出错了吗？
计算用的INCAR文件如下，做能带计算的KPOINTS文件我是把自洽计算后的IBZKPT复制成为Kpoints文件，之后又加上了四个高对称点，同时修改了k点数目。

晶格优化INCAR
CsSnCl3
ENCUT= 350 eV
ISTART =0 ; ICHARG = 2
ISMEAR = 0
ISIF = 7
PREC = Accurate
LREAL = .F.
IBRION = 2
NSW = 100
POTIM = 0.5
EDIFFG = -0.05
NELM = 60
EDIFF = 0.1E-04
LCHARG = .F.
LWAVE = .F.
ISMEAR = 0
SIGMA = 0.2
ALGO = Fast
原子位置优化INCAR
CsSnCl3
ENCUT= 350 eV
ISTART =0 ; ICHARG = 2
ISMEAR = 0
ISIF = 2
PREC = Accurate
LREAL = .F.
IBRION = 2
NSW = 100
POTIM = 0.5
EDIFFG = -0.05
NELM = 60
EDIFF = 0.1E-04
LCHARG = .F.
LWAVE = .F.
ISMEAR = 0
SIGMA = 0.2
ALGO = Fast
SCF计算INCAR
CsSnCl3
ENCUT= 350 eV
ISTART =0 ; ICHARG = 2
ISMEAR = 0
ISIF = 2
PREC = Accurate
LREAL = .F.
IBRION = -1
NSW = 0
POTIM = 0.5
EDIFFG = -0.05
NELM = 60
EDIFF = 0.1E-04
LCHARG = .T.
LWAVE = .T.
ISMEAR = -5
SIGMA = 0.2
ALGO = Fast
能带计算INCAR
CsSnCl3
ISTART = 1
ICHARG = 11
EDIFF = 0.00001
EDIFFG = -0.001
ENCUT = 350

LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = 1
LMAXMIX = 4
ISMEAR = 0
SIGMA = 0.1
NSIM = 4
IALGO = 48
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = N
TIME = 0.4
ENCUTFOCK = 0
AEXX = 0.25
NELMIN = 5
NBANDS=21
K[POINTS文件
Automatically generated mesh
   24
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000          1
0.14285714285714 0.00000000000000 0.00000000000000          6
0.28571428571429 0.00000000000000 0.00000000000000          6
0.42857142857143 0.00000000000000 0.00000000000000          6
0.14285714285714 0.14285714285714 0.00000000000000          12
0.28571428571429 0.14285714285714 0.00000000000000          24
0.42857142857143 0.14285714285714 0.00000000000000          24
0.28571428571429 0.28571428571429 0.00000000000000          12
0.42857142857143 0.28571428571429 0.00000000000000          24
0.42857142857143 0.42857142857143 0.00000000000000          12
0.14285714285714 0.14285714285714 0.14285714285714          8
0.28571428571429 0.14285714285714 0.14285714285714          24
0.42857142857143 0.14285714285714 0.14285714285714          24
0.28571428571429 0.28571428571429 0.14285714285714          24
0.42857142857143 0.28571428571429 0.14285714285714          48
0.42857142857143 0.42857142857143 0.14285714285714          24
0.28571428571429 0.28571428571429 0.28571428571429          8
0.42857142857143 0.28571428571429 0.28571428571429          24
0.42857142857143 0.42857142857143 0.28571428571429          24
0.42857142857143 0.42857142857143 0.42857142857143          8
0.500  0.000  0.000 0
0.500  0.500  0.500 0
0.500  0.500  0.000 0
0.000  0.000  0.000 0

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