Dear vaps users,
I have a problem to specify the occupation of my system. It is not clear to me how to set up the FERWE keyword in the INCAR file.
I have 630 electrons in the system, 448 is the number of bands, and 5 are the number of k-points to run the calculation.
Do I need to make a SCF calculation first or May I start the vasp calculation with the fixed occupation. I like to occupy with 2 electrons the first 315 bands and leave the rest empty.
Are theses keywords correct?
ISMEAR = 0
FERWE=5*1*315
.,,,, I think there are not, but reading the manual, I can not find any other explanation.
Thanks in advanced
Oscar
FERWE syntax
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Oscar_rp
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FERWE syntax
Last edited by Oscar_rp on Tue Nov 16, 2010 12:50 pm, edited 1 time in total.
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admin
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FERWE syntax
in principle, the occupancies for ALL states (for all k-points and for all bands up to NBANDS) have to be given explicitely.
-- if your system is not spin-polarized, the Fermi weight for each state is 2.
if there is more than 1 k-point the k-loop index is the slower varying one (outer loop)
therefore you INCAR should look like
FERWE = 315*2 133*0 315*2 133*0 315*2 133*0 315*2 133*0 315*2 133*0
-- if your system is not spin-polarized, the Fermi weight for each state is 2.
if there is more than 1 k-point the k-loop index is the slower varying one (outer loop)
therefore you INCAR should look like
FERWE = 315*2 133*0 315*2 133*0 315*2 133*0 315*2 133*0 315*2 133*0
Last edited by admin on Mon Dec 27, 2010 4:14 pm, edited 1 time in total.