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zhaoyue_ucla铁虫 (初入文坛)
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[交流]
请问做relax和vc-relax calculation相对于scf，需要添加哪些cards？ 已有1人参与
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如下是超胞的scf计算，需要对vacancy做relax, 本人新手，在网上找了很久如何做relax和vc relax的教程没找到T T，各位大侠能给点指导或者提供点相关资料我自己研究就Ok啦~多谢多谢！ &CONTROL calculation = 'scf' , pseudo_dir = './' , prefix = 'W_exc' , / &SYSTEM ibrav = 1, celldm(1) = 23.856, nat = 127, ntyp = 1, ecutwfc = 200 , ecutrho = 2000 , occupations = 'smearing' , degauss = 0.06 , smearing = 'marzari-vanderbilt' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS mixing_beta = 0.7 , / ATOMIC_SPECIES W 183.84000 w_pbe_v1.2.uspp.F.UPF ATOMIC_POSITIONS alat W 0.000000000 0.000000000 0.000000000 W 0.000000000 0.000000000 0.250000000 W 0.000000000 0.000000000 0.500000000 W 0.000000000 0.000000000 0.750000000 W 0.000000000 0.250000000 0.000000000 W 0.000000000 0.250000000 0.250000000 W 0.000000000 0.250000000 0.500000000 W 0.000000000 0.250000000 0.750000000 W 0.000000000 0.500000000 0.000000000 W 0.000000000 0.500000000 0.250000000 W 0.000000000 0.500000000 0.500000000 W 0.000000000 0.500000000 0.750000000 W 0.000000000 0.750000000 0.000000000 W 0.000000000 0.750000000 0.250000000 W 0.000000000 0.750000000 0.500000000 W 0.000000000 0.750000000 0.750000000 W 0.125000000 0.125000000 0.125000000 W 0.125000000 0.125000000 0.375000000 W 0.125000000 0.125000000 0.625000000 W 0.125000000 0.125000000 0.875000000 W 0.125000000 0.375000000 0.125000000 W 0.125000000 0.375000000 0.375000000 W 0.125000000 0.375000000 0.625000000 W 0.125000000 0.375000000 0.875000000 W 0.125000000 0.625000000 0.125000000 W 0.125000000 0.625000000 0.375000000 W 0.125000000 0.625000000 0.625000000 W 0.125000000 0.625000000 0.875000000 W 0.125000000 0.875000000 0.125000000 W 0.125000000 0.875000000 0.375000000 W 0.125000000 0.875000000 0.625000000 W 0.125000000 0.875000000 0.875000000 W 0.250000000 0.000000000 0.000000000 W 0.250000000 0.000000000 0.250000000 W 0.250000000 0.000000000 0.500000000 W 0.250000000 0.000000000 0.750000000 W 0.250000000 0.250000000 0.000000000 W 0.250000000 0.250000000 0.250000000 W 0.250000000 0.250000000 0.500000000 W 0.250000000 0.250000000 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W 0.500000000 0.000000000 0.500000000 W 0.500000000 0.000000000 0.750000000 W 0.500000000 0.250000000 0.000000000 W 0.500000000 0.250000000 0.250000000 W 0.500000000 0.250000000 0.500000000 W 0.500000000 0.250000000 0.750000000 W 0.500000000 0.500000000 0.000000000 W 0.500000000 0.500000000 0.250000000 W 0.500000000 0.500000000 0.750000000 W 0.500000000 0.750000000 0.000000000 W 0.500000000 0.750000000 0.250000000 W 0.500000000 0.750000000 0.500000000 W 0.500000000 0.750000000 0.750000000 W 0.625000000 0.125000000 0.125000000 W 0.625000000 0.125000000 0.375000000 W 0.625000000 0.125000000 0.625000000 W 0.625000000 0.125000000 0.875000000 W 0.625000000 0.375000000 0.125000000 W 0.625000000 0.375000000 0.375000000 W 0.625000000 0.375000000 0.625000000 W 0.625000000 0.375000000 0.875000000 W 0.625000000 0.625000000 0.125000000 W 0.625000000 0.625000000 0.375000000 W 0.625000000 0.625000000 0.625000000 W 0.625000000 0.625000000 0.875000000 W 0.625000000 0.875000000 0.125000000 W 0.625000000 0.875000000 0.375000000 W 0.625000000 0.875000000 0.625000000 W 0.625000000 0.875000000 0.875000000 W 0.750000000 0.000000000 0.000000000 W 0.750000000 0.000000000 0.250000000 W 0.750000000 0.000000000 0.500000000 W 0.750000000 0.000000000 0.750000000 W 0.750000000 0.250000000 0.000000000 W 0.750000000 0.250000000 0.250000000 W 0.750000000 0.250000000 0.500000000 W 0.750000000 0.250000000 0.750000000 W 0.750000000 0.500000000 0.000000000 W 0.750000000 0.500000000 0.250000000 W 0.750000000 0.500000000 0.500000000 W 0.750000000 0.500000000 0.750000000 W 0.750000000 0.750000000 0.000000000 W 0.750000000 0.750000000 0.250000000 W 0.750000000 0.750000000 0.500000000 W 0.750000000 0.750000000 0.750000000 W 0.875000000 0.125000000 0.125000000 W 0.875000000 0.125000000 0.375000000 W 0.875000000 0.125000000 0.625000000 W 0.875000000 0.125000000 0.875000000 W 0.875000000 0.375000000 0.125000000 W 0.875000000 0.375000000 0.375000000 W 0.875000000 0.375000000 0.625000000 W 0.875000000 0.375000000 0.875000000 W 0.875000000 0.625000000 0.125000000 W 0.875000000 0.625000000 0.375000000 W 0.875000000 0.625000000 0.625000000 W 0.875000000 0.625000000 0.875000000 W 0.875000000 0.875000000 0.125000000 W 0.875000000 0.875000000 0.375000000 W 0.875000000 0.875000000 0.625000000 W 0.875000000 0.875000000 0.875000000 K_POINTS automatic 2 2 2 1 1 1 |
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2楼2014-11-25 17:29:41
