Hi everyone,
I'd like to modify manually the occupancy level of each band of my sytem. In VASP manual it is written that we should indicate the occupancy for each kpoint and each band in the INCAR file (option FERWE). Does anyone know the syntaxes in that case: I have a two atom monoatomic system, with 8 bands and 1551 kpoints.
Should it be as written below:
FERWE=(Nbband1, kpoint_number1, occupancy), (Nbband2, kpoint_number1, occupancy)....(Nbband_n, kpoint__number_n, occupancy) etc...
or it is a completely different syntaxes?
Thanks for your help and time,
Best wishes,
Benjamin
FERWE sintaxis
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bf2204
FERWE sintaxis
Last edited by bf2204 on Tue Nov 18, 2008 1:22 pm, edited 1 time in total.
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FERWE sintaxis
spin up occupancies have to be read as FERWE, spin down occupancies as FERDO
the field is indexed as FERWE(bands, kpoints), so the band index is the fast one to read, as you suppose
please note that for such a large number of k-points, you will have to recompile vasp.4.lib and vasp.4.6 with
define LONGCHAR
set in drdatab.F (vasp.4.lib)
to be able to read the complete string
the field is indexed as FERWE(bands, kpoints), so the band index is the fast one to read, as you suppose
please note that for such a large number of k-points, you will have to recompile vasp.4.lib and vasp.4.6 with
define LONGCHAR
set in drdatab.F (vasp.4.lib)
to be able to read the complete string
Last edited by admin on Thu Nov 20, 2008 4:23 pm, edited 1 time in total.