quantumespresso:phonon:フォノンの計算
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| Both sides previous revision Previous revision | Next revision Both sides next revision | ||
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quantumespresso:phonon:フォノンの計算 [2020/11/18 20:08] koudai [X点のフォノン] |
quantumespresso:phonon:フォノンの計算 [2020/11/18 20:12] koudai [X点のフォノン] |
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| Line 128: | Line 128: | ||
| 今度はX点(2π/ | 今度はX点(2π/ | ||
| - | <file - si.phX.in> | + | <file - Si.phX.in> |
| phonons of Si at X | phonons of Si at X | ||
| & | & | ||
| tr2_ph=1.0d-14, | tr2_ph=1.0d-14, | ||
| - | prefix=' | + | prefix=' |
| amass(1)=28.08, | amass(1)=28.08, | ||
| - | outdir=' | + | outdir=' |
| - | fildyn=' | + | fildyn=' |
| / | / | ||
| 1.0 0.0 0.0 | 1.0 0.0 0.0 | ||
| </ | </ | ||
| - | $ ph.x < si.phX.in > si.phX.out | + | $ ph.x < Si.phX.in > Si.phX.out |
| - | 結果はsi.dynXに出力される。 | + | 結果は |
| - | <file -si.dynX> | + | <file -Si.dynX> |
| （中略） | （中略） | ||
| | | ||
quantumespresso/phonon/フォノンの計算.txt · Last modified: 2021/06/27 22:04 (external edit)
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