[Wien] Small problem with hybrid functionals

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Mon Aug 5 16:07:08 CEST 2013


Dear WIEN2k users,

I mention to those who intend to use hybrid functionals with 
WIEN2k_13, that they have to modify the last line of case.in0_grr (FFT
parameters and enhancement factor) such that this line is the same as in 
case.in0. By default, in case.in0_grr the enhancement factor is 1, while
it is usually 2 in case.in0. There was no such problem with WIEN2k_12
since case.in0_grr was created manually from case.in0.

F. Tran



More information about the Wien mailing list