quantumespresso:フォノンの状態密度と分散
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quantumespresso:フォノンの状態密度と分散 [2018/11/04 19:34] koudai 作成 |
quantumespresso:フォノンの状態密度と分散 [2019/01/07 19:53] koudai [dynamical matrixの計算] |
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| Line 9: | Line 9: | ||
| <file - Si.scf.in> | <file - Si.scf.in> | ||
| & | & | ||
| - | calculation=' | + | |
| - | | + | prefix |
| - | | + | pseudo_dir |
| - | | + | outdir |
| / | / | ||
| &system | &system | ||
| - | ibrav=2, celldm(1)=10.2, nat=2, ntyp=1, | + | |
| - | | + | |
| + | | ||
| + | | ||
| + | ecutwfc | ||
| / | / | ||
| & | & | ||
| + | conv_thr = 1.0d-12 | ||
| / | / | ||
| ATOMIC_SPECIES | ATOMIC_SPECIES | ||
| - | | + | |
| ATOMIC_POSITIONS (alat) | ATOMIC_POSITIONS (alat) | ||
| Si 0.00 0.00 0.00 | Si 0.00 0.00 0.00 | ||
| Line 39: | Line 43: | ||
| tr2_ph=1.0d-14, | tr2_ph=1.0d-14, | ||
| prefix=' | prefix=' | ||
| - | amass(1)=28.08, | ||
| outdir=' | outdir=' | ||
| fildyn=' | fildyn=' | ||
quantumespresso/フォノンの状態密度と分散.txt · Last modified: 2021/06/27 22:04 (external edit)
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