FERWE syntax
Posted: Tue Nov 16, 2010 12:50 pm
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
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