SIGMA value for metals in ACFDT-RPA calculations
Posted: Thu Feb 05, 2015 12:14 am
Dear All,
On the vasp webpage about ACFDT-RPA calculations at http://cms.mpi.univie.ac.at/vasp/vasp/g ... rgies.html:
1) The first and the second steps use SIGMA=0.05.
2) The third step does not specify SIGMA so it could be the default of 0.2.
3) At the fourth step SIGMA = about 1/4 of the KS band gap. My question is for this step: What SIGMA value should be used for metals with zero gap?
Thanks,
huangj3
On the vasp webpage about ACFDT-RPA calculations at http://cms.mpi.univie.ac.at/vasp/vasp/g ... rgies.html:
1) The first and the second steps use SIGMA=0.05.
2) The third step does not specify SIGMA so it could be the default of 0.2.
3) At the fourth step SIGMA = about 1/4 of the KS band gap. My question is for this step: What SIGMA value should be used for metals with zero gap?
Thanks,
huangj3