creating_inputs
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creating_inputs [2016/12/05 17:28] krejcio created |
creating_inputs [2016/12/29 15:49] krejcio |
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| [[http://www.fireball-dft.org]] | [[http://www.fireball-dft.org]] | ||
| - | A working executable for creation of necessary file is at: | + | Unfortunately official version cannot write out input files. |
| + | |||
| + | A working executable for creation of necessary input files is at: | ||
| /storage/praha1/home/krejcio/bin_fireball_stable/fireball.x | /storage/praha1/home/krejcio/bin_fireball_stable/fireball.x | ||
| Line 47: | Line 49: | ||
| &OUTPUT | &OUTPUT | ||
| iwrtcdcoefs = -2 | iwrtcdcoefs = -2 | ||
| - | &END | ||
| - | ! Next part is more important for calculating fftpot.xsf, which is Hartree potential important for PP-AFM calculations with charged tip apex. | ||
| - | &MESH | ||
| - | ifixg0 = 1 ! | ||
| - | g0 = 0.0,0.0,0.0 ! do not shift the position of atoms in fftpot.xsf with respect to the answer.bas | ||
| - | Ecut = 300.0d0 ! not really necessary, but gives grid sampling approximately 100 pm. | ||
| &END | &END | ||
| Line 76: | Line 72: | ||
| cell = npy.loadtxt('input.lvs') # cell in which a sample is | cell = npy.loadtxt('input.lvs') # cell in which a sample is | ||
| mol.set_cell(cell) | mol.set_cell(cell) | ||
| - | mol.set_pbc(False) # cluster calculation, but PBC can be used as well: mol.set_cell(cell) | + | mol.set_pbc(False) # cluster calculation, but PBC can be used as well: mol.set_pbc(True) |
| mol.center() | mol.center() | ||
| xc='LDA' # other XC like PBE, RPBE, PW91, BLYP can be used, too. | xc='LDA' # other XC like PBE, RPBE, PW91, BLYP can be used, too. | ||
| Line 95: | Line 91: | ||
| 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 · Last modified: 2021/09/30 13:06 by krejcio
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