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心中思緒萬千

銅蟲 (小有名氣)

應助: 1 (幼兒園)
金幣: 161
紅花: 1
帖子: 99
在線: 141小時
蟲號: 3627449
注冊: 2015-01-05
專業(yè): 電化學

[求助] 老師，我想請教一下，我用SOC加HSe計算MOS2能帶不正確

老師，這是我的INCAR：
YSTEM = CsSnI3
ISTART = 1
ICHARG = 0
PREC=Accurate
LREAL = .F.
IBRION = -1
ISIF = 2
NSW = 0
POTIM = 0.5
EDIFFG = -0.02
ENCUT = 500 eV
NELM = 200
EDIFF = 1E-05
LCHARG = .T.
LWAVE = .T.
ISMEAR = 0
SIGMA = 0.1
ALGO = Damped

#LNONCOLLINEAR = .TRUE.
#LSORBIT = .TRUE.
#LMAXMIX = 4
#SAXIS = 0 0 1

LHFCALC = .TURE.
HFSCREEN = 0.2
PRECFOCK = F
TIME = 0.4
ISYM = 0

LORBIT = 11

#AEXX = 0.175

這是我的KPOINS
0.040 9 9 1 25  0.040 71 3 28 25 18          # Parameters to Generate KPOINTS (Don't Edit This Line)
96
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000    1
0.11111111111111 0.00000000000000 0.00000000000000    4
0.22222222222222 0.00000000000000 0.00000000000000    4
0.33333333333333 0.00000000000000 0.00000000000000    4
0.44444444444444 0.00000000000000 0.00000000000000    4
0.11111111111111 0.11111111111111 0.00000000000000    2
0.22222222222222 0.11111111111111 0.00000000000000    4
0.33333333333333 0.11111111111111 0.00000000000000    4
0.44444444444444 0.11111111111111 0.00000000000000    4
-0.44444444444444 0.11111111111111 0.00000000000000    4
-0.33333333333333 0.11111111111111 0.00000000000000    4
-0.22222222222222 0.11111111111111 0.00000000000000    4
-0.11111111111111 0.11111111111111 0.00000000000000    2
0.22222222222222 0.22222222222222 0.00000000000000    2
0.33333333333333 0.22222222222222 0.00000000000000    4
0.44444444444444 0.22222222222222 0.00000000000000    4
-0.44444444444444 0.22222222222222 0.00000000000000    4
-0.33333333333333 0.22222222222222 0.00000000000000    4
-0.22222222222222 0.22222222222222 0.00000000000000    2
0.33333333333333 0.33333333333333 0.00000000000000    2
0.44444444444444 0.33333333333333 0.00000000000000    4
-0.44444444444444 0.33333333333333 0.00000000000000    4
-0.33333333333333 0.33333333333333 0.00000000000000    2
0.44444444444444 0.44444444444444 0.00000000000000    2
-0.44444444444444 0.44444444444444 0.00000000000000    2
0.00000000000000 0.00000000000000 0.00000000000000    0
0.01851851851852 0.00000000000000 0.00000000000000    0
0.03703703703704 0.00000000000000 0.00000000000000    0
0.05555555555556 0.00000000000000 0.00000000000000    0
0.07407407407407 0.00000000000000 0.00000000000000    0
0.09259259259259 0.00000000000000 0.00000000000000    0
0.11111111111111 0.00000000000000 0.00000000000000    0
0.12962962962963 0.00000000000000 0.00000000000000    0
0.14814814814815 0.00000000000000 0.00000000000000    0
0.16666666666667 0.00000000000000 0.00000000000000    0
0.18518518518519 0.00000000000000 0.00000000000000    0
0.20370370370370 0.00000000000000 0.00000000000000    0
0.22222222222222 0.00000000000000 0.00000000000000    0
0.24074074074074 0.00000000000000 0.00000000000000    0
0.25925925925926 0.00000000000000 0.00000000000000    0
0.27777777777778 0.00000000000000 0.00000000000000    0
0.29629629629630 0.00000000000000 0.00000000000000    0
0.31481481481481 0.00000000000000 0.00000000000000    0
0.33333333333333 0.00000000000000 0.00000000000000    0
0.35185185185185 0.00000000000000 0.00000000000000    0
0.37037037037037 0.00000000000000 0.00000000000000    0
0.38888888888889 0.00000000000000 0.00000000000000    0
0.40740740740741 0.00000000000000 0.00000000000000    0
0.42592592592593 0.00000000000000 0.00000000000000    0
0.44444444444444 0.00000000000000 0.00000000000000    0
0.46296296296296 0.00000000000000 0.00000000000000    0
0.48148148148148 0.00000000000000 0.00000000000000    0
0.50000000000000 0.00000000000000 0.00000000000000    0
0.50000000000000 0.00000000000000 0.00000000000000    0
0.49305555555417 0.01388888888750 0.00000000000000    0
0.48611111110833 0.02777777777500 0.00000000000000    0
0.47916666666250 0.04166666666250 0.00000000000000    0
0.47222222221667 0.05555555555000 0.00000000000000    0
0.46527777777083 0.06944444443750 0.00000000000000    0
0.45833333332500 0.08333333332500 0.00000000000000    0
0.45138888887917 0.09722222221250 0.00000000000000    0
0.44444444443333 0.11111111110000 0.00000000000000    0
0.43749999998750 0.12499999998750 0.00000000000000    0
0.43055555554167 0.13888888887500 0.00000000000000    0
0.42361111109583 0.15277777776250 0.00000000000000    0
0.41666666665000 0.16666666665000 0.00000000000000    0
0.40972222220417 0.18055555553750 0.00000000000000    0
0.40277777775833 0.19444444442500 0.00000000000000    0
0.39583333331250 0.20833333331250 0.00000000000000    0
0.38888888886667 0.22222222220000 0.00000000000000    0
0.38194444442083 0.23611111108750 0.00000000000000    0
0.37499999997500 0.24999999997500 0.00000000000000    0
0.36805555552917 0.26388888886250 0.00000000000000    0
0.36111111108333 0.27777777775000 0.00000000000000    0
0.35416666663750 0.29166666663750 0.00000000000000    0
0.34722222219167 0.30555555552500 0.00000000000000    0
0.34027777774583 0.31944444441250 0.00000000000000    0
0.33333333330000 0.33333333330000 0.00000000000000    0
0.33333333330000 0.33333333330000 0.00000000000000    0
0.31372549016471 0.31372549016471 0.00000000000000    0
0.29411764702941 0.29411764702941 0.00000000000000    0
0.27450980389412 0.27450980389412 0.00000000000000    0
0.25490196075882 0.25490196075882 0.00000000000000    0
0.23529411762353 0.23529411762353 0.00000000000000    0
0.21568627448824 0.21568627448824 0.00000000000000    0
0.19607843135294 0.19607843135294 0.00000000000000    0
0.17647058821765 0.17647058821765 0.00000000000000    0
0.15686274508235 0.15686274508235 0.00000000000000    0
0.13725490194706 0.13725490194706 0.00000000000000    0
0.11764705881176 0.11764705881176 0.00000000000000    0
0.09803921567647 0.09803921567647 0.00000000000000    0
0.07843137254118 0.07843137254118 0.00000000000000    0
0.05882352940588 0.05882352940588 0.00000000000000    0
0.03921568627059 0.03921568627059 0.00000000000000    0
0.01960784313529 0.01960784313529 0.00000000000000    0
0.00000000000000 0.00000000000000 0.00000000000000    0

這個是我的POSCAR
Primitive Cell
  1.000000
3.19000005719610 0.00000000000000 0.00000000000000
1.59500002860195 2.76262108760338 0.00000000000000
0.00000000000000 0.00000000000000 22.97419929500000
  Mo  S
1 2
DIRECT
0.0000000000000001 -0.0000000000000000 0.1319500060000001 Mo1
0.3333299870000000 0.3333299869999999 0.0638900000000000    S1
0.3333299870000000 0.3333299869999999 0.2000300000000002    S2

1603763030(1).png

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1樓 2020-10-27 09:45:16

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心中思緒萬千

銅蟲 (小有名氣)

應助: 1 (幼兒園)
金幣: 161
紅花: 1
帖子: 99
在線: 141小時
蟲號: 3627449
注冊: 2015-01-05
專業(yè): 電化學

老師，有會的么，可以有償50

贊一下

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2樓2020-10-27 11:26:05

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心中思緒萬千

[求助] 老師，我想請教一下，我用SOC加HSe計算MOS2能帶不正確

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[求助] 老師，我想請教一下，我用SOC加HSe計算MOS2能帶不正確