quantumespresso:フェルミ面
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| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
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quantumespresso:フェルミ面 [2018/02/25 22:50] koudai [固有エネルギーの計算] |
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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| Line 20: | Line 20: | ||
| ntyp = 1 | ntyp = 1 | ||
| | | ||
| - | | + | |
| + | | ||
| + | | ||
| / | / | ||
| & | & | ||
| Line 29: | Line 31: | ||
| | | ||
| K_POINTS automatic | K_POINTS automatic | ||
| - | 8 8 8 0 0 0 | + | 6 6 6 1 1 1 |
| </ | </ | ||
| $ pw.x < Al.scf.in > Al.scf.out | $ pw.x < Al.scf.in > Al.scf.out | ||
| - | |||
| ====== 固有エネルギーの計算 ====== | ====== 固有エネルギーの計算 ====== | ||
| Line 44: | Line 45: | ||
| （略） | （略） | ||
| calculation = ' | calculation = ' | ||
| + | （略） | ||
| + | occupations = ' | ||
| （略） | （略） | ||
| K_POINTS automatic | K_POINTS automatic | ||
| Line 50: | 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 = ' | ||
quantumespresso/フェルミ面.txt · Last modified: 2021/07/12 23:39 by koudai
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