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 [2019/01/07 19:51] koudai [電子状態計算] |
quantumespresso:フォノンの状態密度と分散 [2019/01/07 20:48] koudai [状態密度] |
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| Line 40: | 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, | + | / |
| - | / | + | |
| </ | </ | ||
| Line 59: | Line 58: | ||
| 実行は次のようにする。 | 実行は次のようにする。 | ||
| - | $ ph.x < si.ph.in > si.ph.out | + | $ ph.x < Si.ph.in > Si.ph.out |
| フォノンの計算には時間がかかるので注意。 | フォノンの計算には時間がかかるので注意。 | ||
| Line 91: | Line 90: | ||
| <file - matdyn.phdos.in> | <file - matdyn.phdos.in> | ||
| &input | &input | ||
| - | flfrc = 'si.fc' | + | flfrc = 'Si.fc' |
| - | fldos = 'si.phdos' | + | fldos = 'Si.phdos' |
| asr = ' | asr = ' | ||
| dos = .true. | dos = .true. | ||
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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