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liliangfang

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[资源] HSE（GW类似）计算能带总结

1.DFT
INCAR
SYSTEM = Si-Diamond
ENCUT = 400
ISTART = 0
ISYM = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.05
LORBIT = 11
NSW = 0
IBRION = -1
ISIF = 2
EDIFF = 0.00001
EDIFFG = -0.001

KPOINTS
Automatic mesh
0
G
4 4 4
0 0 0

POSCAR
Si-Diamond:
5.48000000000000
   0.0000000000000000 0.5000000000000000 0.5000000000000000
   0.5000000000000000 0.0000000000000000 0.5000000000000000
   0.5000000000000000 0.5000000000000000 0.0000000000000000
Si
2
Direct
  0.8750000000000000  0.8750000000000000  0.8750000000000000
  0.1250000000000000  0.1250000000000000  0.1250000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
vasp计算
2.HSE06
INCAR
设置ICHARG =2 ，IBRION =1 ,NELMIN =5 or 其他值
SYSTEM = Si-Diamond
ISTART = 1
ICHARG = 2
EDIFF = 0.00001
EDIFFG = -0.001
ENCUT = 400
ENAUG = 800
LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = -1
LMAXMIX = 4
ISMEAR = 0
SIGMA = 0.1
NSIM = 4
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = D
TIME = 0.4
ENCUTFOCK = 0
AEXX = 0.25
其他文件从DFT文件夹拷贝过来，vasp计算
3.band计算
INCAR
SYSTEM = Si-Diamond
ISTART = 1
ICHARG = 2
EDIFF = 0.00001
EDIFFG = -0.001
ENCUT = 400
ENAUG = 800
LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = 1
LMAXMIX = 4
ISMEAR = 0
SIGMA = 0.1
NSIM = 4
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = N
TIME = 0.4
ENCUTFOCK = 0
AEXX = 0.25
NELMIN = 5

KPOINTS
从HSE06文件夹的IBZKPT拷贝到KPOINTS,然后把高对称点拷贝在后面，权重为0
更新k点总数
Automatically generated mesh
   127
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000          1
0.25000000000000 0.00000000000000 0.00000000000000          2
0.50000000000000 0.00000000000000 0.00000000000000          1
0.00000000000000 0.25000000000000 0.00000000000000          2
0.25000000000000 0.25000000000000 0.00000000000000          2
0.50000000000000 0.25000000000000 0.00000000000000          2
-0.25000000000000 0.25000000000000 0.00000000000000          2
0.00000000000000 0.50000000000000 0.00000000000000          1
0.25000000000000 0.50000000000000 0.00000000000000          2
0.50000000000000 0.50000000000000 0.00000000000000          1
0.00000000000000 0.00000000000000 0.25000000000000          2
0.25000000000000 0.00000000000000 0.25000000000000          2
0.50000000000000 0.00000000000000 0.25000000000000          2
-0.25000000000000 0.00000000000000 0.25000000000000          2
0.00000000000000 0.25000000000000 0.25000000000000          2
0.25000000000000 0.25000000000000 0.25000000000000          2
0.50000000000000 0.25000000000000 0.25000000000000          2
-0.25000000000000 0.25000000000000 0.25000000000000          2
0.00000000000000 0.50000000000000 0.25000000000000          2
0.25000000000000 0.50000000000000 0.25000000000000          2
0.50000000000000 0.50000000000000 0.25000000000000          2
-0.25000000000000 0.50000000000000 0.25000000000000          2
0.00000000000000 -0.25000000000000 0.25000000000000          2
0.25000000000000 -0.25000000000000 0.25000000000000          2
0.50000000000000 -0.25000000000000 0.25000000000000          2
-0.25000000000000 -0.25000000000000 0.25000000000000          2
0.00000000000000 0.00000000000000 0.50000000000000          1
0.25000000000000 0.00000000000000 0.50000000000000          2
0.50000000000000 0.00000000000000 0.50000000000000          1
0.00000000000000 0.25000000000000 0.50000000000000          2
0.25000000000000 0.25000000000000 0.50000000000000          2
0.50000000000000 0.25000000000000 0.50000000000000          2
-0.25000000000000 0.25000000000000 0.50000000000000          2
0.00000000000000 0.50000000000000 0.50000000000000          1
0.25000000000000 0.50000000000000 0.50000000000000          2
0.50000000000000 0.50000000000000 0.50000000000000          1
  0.500000  0.000000  0.500000  0
  0.475000  0.000000  0.475000  0
  0.450000  0.000000  0.450000  0
  0.425000  0.000000  0.425000  0
  0.400000  0.000000  0.400000  0
  0.375000  0.000000  0.375000  0
  0.350000  0.000000  0.350000  0
  0.325000  0.000000  0.325000  0
  0.300000  0.000000  0.300000  0
  0.275000  0.000000  0.275000  0
  0.250000  0.000000  0.250000  0
  0.225000  0.000000  0.225000  0
  0.200000  0.000000  0.200000  0
  0.175000  0.000000  0.175000  0
  0.150000  0.000000  0.150000  0
  0.125000  0.000000  0.125000  0
  0.100000  0.000000  0.100000  0
  0.075000  0.000000  0.075000  0
  0.050000  0.000000  0.050000  0
  0.025000  0.000000  0.025000  0
  0.000000  0.000000  0.000000  0
  0.025000  0.025000  0.025000  0
  0.050000  0.050000  0.050000  0
  0.075000  0.075000  0.075000  0
  0.100000  0.100000  0.100000  0
  0.125000  0.125000  0.125000  0
  0.150000  0.150000  0.150000  0
  0.175000  0.175000  0.175000  0
  0.200000  0.200000  0.200000  0
  0.225000  0.225000  0.225000  0
  0.250000  0.250000  0.250000  0
  0.275000  0.275000  0.275000  0
  0.300000  0.300000  0.300000  0
  0.325000  0.325000  0.325000  0
  0.350000  0.350000  0.350000  0
  0.375000  0.375000  0.375000  0
  0.400000  0.400000  0.400000  0
  0.425000  0.425000  0.425000  0
  0.450000  0.450000  0.450000  0
  0.475000  0.475000  0.475000  0
  0.500000  0.500000  0.500000  0
  0.500000  0.487500  0.512500  0
  0.500000  0.475000  0.525000  0
  0.500000  0.462500  0.537500  0
  0.500000  0.450000  0.550000  0
  0.500000  0.437500  0.562500  0
  0.500000  0.425000  0.575000  0
  0.500000  0.412500  0.587500  0
  0.500000  0.400000  0.600000  0
  0.500000  0.387500  0.612500  0
  0.500000  0.375000  0.625000  0
  0.500000  0.362500  0.637500  0
  0.500000  0.350000  0.650000  0
  0.500000  0.337500  0.662500  0
  0.500000  0.325000  0.675000  0
  0.500000  0.312500  0.687500  0
  0.500000  0.300000  0.700000  0
  0.500000  0.287500  0.712500  0
  0.500000  0.275000  0.725000  0
  0.500000  0.262500  0.737500  0
  0.500000  0.250000  0.750000  0
  0.487500  0.262500  0.750000  0
  0.475000  0.275000  0.750000  0
  0.462500  0.287500  0.750000  0
  0.450000  0.300000  0.750000  0
  0.437500  0.312500  0.750000  0
  0.425000  0.325000  0.750000  0
  0.412500  0.337500  0.750000  0
  0.400000  0.350000  0.750000  0
  0.387500  0.362500  0.750000  0
  0.375000  0.375000  0.750000  0
  0.356250  0.356250  0.712500  0
  0.337500  0.337500  0.675000  0
  0.318750  0.318750  0.637500  0
  0.300000  0.300000  0.600000  0
  0.281250  0.281250  0.562500  0
  0.262500  0.262500  0.525000  0
  0.243750  0.243750  0.487500  0
  0.225000  0.225000  0.450000  0
  0.206250  0.206250  0.412500  0
  0.187500  0.187500  0.375000  0
  0.168750  0.168750  0.337500  0
  0.150000  0.150000  0.300000  0
  0.131250  0.131250  0.262500  0
  0.112500  0.112500  0.225000  0
  0.093750  0.093750  0.187500  0
  0.075000  0.075000  0.150000  0
  0.056250  0.056250  0.112500  0
  0.037500  0.037500  0.075000  0
  0.018750  0.018750  0.037500  0
  0.000000  0.000000  0.000000  0
其他文件从HSE06中拷贝
vasp计算
4.从EIGENVAL中取权重为0的高对称点做能带图

欢迎大家指正
关于KPOINTS的问题，这里我说明一下，从自洽计算的IBZKPT拷贝到KPOINTS中，然后我用的是生成高对称k点的脚本syml生成k点，把这些点的权重改为0，放在KPOINTS的最后，syml在侯柱锋的vasp指南里有介绍
另外说一下，我自己亲自验证次法可行，以上是我对计算的总结

[ Last edited by liliangfang on 2012-2-22 at 16:13 ]

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1楼 2011-09-19 16:02:14

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我爱木脑壳

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★★★★★ 五星级,优秀推荐

我用这个方法算了InN，跟PBE结果一样没有gap，为啥

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31楼2013-11-19 14:59:14

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我爱木脑壳

金虫 (小有名气)

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32楼: Originally posted by liliangfang at 2013-11-19 20:51:29
有些带系本来就很小，杂话也是有很大偏差的。...

我又尝试了其他材料，还是上面的方法，结果跟PBE一样，不知所措了啊。。。。

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33楼2013-11-20 09:12:16

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我爱木脑壳

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34楼: Originally posted by liliangfang at 2013-11-21 07:32:02
那还是你有的步骤出问题了，还有就是你的vasp事5.0以上版本的吗...

vasp是5.3.3，我是按照PBE自洽（产生WAVECAR）------HSE自洽（产生WAVECAR）-------HSE band，三步走的。请问，步骤有问题吗？计算band我用的是上一步的WAVECAR。

[ Last edited by 我爱木脑壳 on 2013-11-21 at 07:58 ]

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35楼2013-11-21 07:44:26

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