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--- creating_inputs [2016/12/07 11:24]
krejcio
+++ creating_inputs [2016/12/29 15:49]
krejcio
@@ Line 4: / Line 4: @@
 [[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
@@ Line 70: / Line 72: @@
   cell = npy.loadtxt('input.lvs')                               # cell in which a sample is
   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()
   xc='LDA'                                                      # other XC like PBE, RPBE, PW91, BLYP can be used, too.
@@ Line 89: / Line 91: @@
   output band 0 0 0 0.5 0.5 0.0 3 G K
 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.

Nanosurf Lab