This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
creating_inputs [2016/12/07 11:28] krejcio |
creating_inputs [2016/12/29 15:49] krejcio |
||
---|---|---|---|
Line 72: | 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 91: | 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. |