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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 19:54] 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 36: | Line 40: | ||
<file - Si.ph.in> | <file - Si.ph.in> | ||
phonons of Si | phonons of Si | ||
- | & | + | & |
- | tr2_ph=1.0d-14, | + | tr2_ph = 1.0d-14, |
- | prefix=' | + | prefix = ' |
- | amass(1)=28.08, | + | outdir = ' |
- | outdir=' | + | fildyn = ' |
- | fildyn=' | + | ldisp = .true., |
- | ldisp=.true., | + | nq1 = 4, |
- | nq1=4, | + | nq2 = 4, |
- | nq2=4, | + | nq3 = 4, |
- | nq3=4, | + | / |
- | / | + | |
</ | </ | ||