creating_inputs
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| Both sides previous revision Previous revision | Next revision Both sides next revision | ||
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creating_inputs [2017/01/26 14:54] krejcio |
creating_inputs [2017/02/10 15:23] krejcio |
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| Works for PBC calculations, just add: | Works for PBC calculations, just add: | ||
| output eigenvectors | output eigenvectors | ||
| - | output band 0 0 0 0.5 0.5 0.0 3 G K | + | output band 0 0 0 0.5 0.5 0.0 2 G K |
| into __control.in__. | into __control.in__. | ||
| In the case of hybrid functionals (B3LYP, PBE0, HSE) add also: | In the case of hybrid functionals (B3LYP, PBE0, HSE) add also: | ||
| - | exx_band_structure_version 2 ## for hybrid functionals only ## | + | exx_band_structure_version 1 ## for hybrid functionals only ## |
| into your __control.in__ file. | into your __control.in__ file. | ||
creating_inputs.txt ยท Last modified: 2021/09/30 13:06 by krejcio
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