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zhaoyue_ucla鐵蟲 (初入文壇)
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[交流]
請(qǐng)問做relax和vc-relax calculation相對(duì)于scf，需要添加哪些cards？ 已有1人參與
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如下是超胞的scf計(jì)算，需要對(duì)vacancy做relax, 本人新手，在網(wǎng)上找了很久如何做relax和vc relax的教程沒找到T T，各位大俠能給點(diǎn)指導(dǎo)或者提供點(diǎn)相關(guān)資料我自己研究就Ok啦~多謝多謝！ &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 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0.500000000 W 0.250000000 0.250000000 0.750000000 W 0.250000000 0.500000000 0.000000000 W 0.250000000 0.500000000 0.250000000 W 0.250000000 0.500000000 0.500000000 W 0.250000000 0.500000000 0.750000000 W 0.250000000 0.750000000 0.000000000 W 0.250000000 0.750000000 0.250000000 W 0.250000000 0.750000000 0.500000000 W 0.250000000 0.750000000 0.750000000 W 0.375000000 0.125000000 0.125000000 W 0.375000000 0.125000000 0.375000000 W 0.375000000 0.125000000 0.625000000 W 0.375000000 0.125000000 0.875000000 W 0.375000000 0.375000000 0.125000000 W 0.375000000 0.375000000 0.375000000 W 0.375000000 0.375000000 0.625000000 W 0.375000000 0.375000000 0.875000000 W 0.375000000 0.625000000 0.125000000 W 0.375000000 0.625000000 0.375000000 W 0.375000000 0.625000000 0.625000000 W 0.375000000 0.625000000 0.875000000 W 0.375000000 0.875000000 0.125000000 W 0.375000000 0.875000000 0.375000000 W 0.375000000 0.875000000 0.625000000 W 0.375000000 0.875000000 0.875000000 W 0.500000000 0.000000000 0.000000000 W 0.500000000 0.000000000 0.250000000 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樓2014-11-25 17:29:41
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