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quantumespresso:フェルミ面 [2018/02/25 23:01] koudai [pw.xによるSCF計算] |
quantumespresso:フェルミ面 [2018/02/25 23:03] koudai [固有エネルギーの計算] |
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K_POINTS automatic | K_POINTS automatic | ||
- | 8 8 8 0 0 0 | + | 6 6 6 1 1 1 |
</ | </ | ||
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(略) | (略) | ||
calculation = ' | calculation = ' | ||
+ | (略) | ||
+ | occupations = ' | ||
(略) | (略) | ||
K_POINTS automatic | K_POINTS automatic | ||
Line 51: | Line 53: | ||
$ pw.x < Al.fs.in > Al.fs.out | $ pw.x < Al.fs.in > Al.fs.out | ||
+ | | ||
+ | SCF計算の段階でk点数が十分取れるなら、SCF計算もoccupations = ' | ||