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quantumespresso:フォノンの状態密度と分散 [2019/01/07 19:49] koudai [電子状態計算] |
quantumespresso:フォノンの状態密度と分散 [2019/01/07 19:51] koudai [電子状態計算] |
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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) = 10.2656, |
- | | + | nat = 2, |
- | | + | ntyp = 1, |
- | | + | ecutwfc |
/ | / | ||
& | & | ||
+ | conv_thr = 1.0d-12 | ||
/ | / | ||
ATOMIC_SPECIES | ATOMIC_SPECIES |