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quantumespresso:フォノンの状態密度と分散 [2019/01/07 19:54] koudai [dynamical matrixの計算] |
quantumespresso:フォノンの状態密度と分散 [2019/06/26 20:58] koudai |
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Line 90: | 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. | ||
Line 118: | Line 118: | ||
===== 分散 ===== | ===== 分散 ===== | ||
- | 分散の場合は計算する波数点の経路を指定する。 | + | 分散の場合は計算する波数点の経路(デカルト座標で、単位は格子定数aを使って2π/ |
<file - matdyn.freq.in> | <file - matdyn.freq.in> | ||
&input | &input | ||
asr = ' | asr = ' | ||
- | flfrc = 'si.fc' | + | flfrc = 'Si.fc' |
- | flfrq = 'si.freq' | + | flfrq = 'Si.freq' |
q_in_band_form=.true. | q_in_band_form=.true. | ||
/ | / | ||
Line 145: | Line 145: | ||
$ plotband.x | $ plotband.x | ||
- | Input file > si.freq | + | Input file > Si.freq |
Reading 6 bands at 41 k-points | Reading 6 bands at 41 k-points | ||
Range: 0.0000 510.2482eV Emin, Emax > 0, 550 | Range: 0.0000 510.2482eV Emin, Emax > 0, 550 |