creating_inputs
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| Both sides previous revision Previous revision | Next revision Both sides next revision | ||
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creating_inputs [2016/12/08 08:29] krejcio |
creating_inputs [2016/12/29 15:49] krejcio |
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| 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 3 G K | ||
| into control.in. | into control.in. | ||
| + | In the case of hybrid functionals (B3LYP, PBE0, HSE) add also: | ||
| + | exx_band_structure_version 2 ## for hybrid functionals only ## | ||
| + | into control.in | ||
| The calculations produces: KS_eigenvectors.band_1.kpt_1.out for spin-restricted calculations or KS_eigenvectors_dn.band_1.kpt_1.out & KS_eigenvectors_up.band_1.kpt_1.out in the case of spin-polarized calculations. | The calculations produces: KS_eigenvectors.band_1.kpt_1.out for spin-restricted calculations or KS_eigenvectors_dn.band_1.kpt_1.out & KS_eigenvectors_up.band_1.kpt_1.out in the case of spin-polarized calculations. | ||
creating_inputs.txt ยท Last modified: 2021/09/30 13:06 by krejcio
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