quantumespresso:dft_uその2
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quantumespresso:dft_uその2 [2018/11/03 16:35] koudai 作成 |
quantumespresso:dft_uその2 [2018/11/03 16:39] koudai [DFT+U] |
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| </ | </ | ||
| - | $ pw.x < feo.scf.in > feo.scf.out | + | $ pw.x < FeO.scf.in > FeO.scf.out |
| - | $ pw.x < feo.nscf.in > feo.nscf.out | + | $ pw.x < FeO.nscf.in > FeO.nscf.out |
| - | $ dos.x < feo.dos.in > feo.dos.out | + | $ dos.x < FeO.dos.in > FeO.dos.out |
| 状態密度を描いてみればわかるように金属となってしまう。 | 状態密度を描いてみればわかるように金属となってしまう。 | ||
| Line 236: | Line 236: | ||
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| - | | + | |
| / | / | ||
| &system | &system | ||
quantumespresso/dft_uその2.txt · Last modified: 2021/06/27 22:04 (external edit)
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