[Wien] Parallel execution of hybrid functional calculation

西村 真一 nishimura at chemsys.t.u-tokyo.ac.jp
Sun Sep 1 09:39:15 CEST 2013


Dear WIEN2k users,

I am trying to perform the hybrid functionals calculation with
-hf of option like: 
$ runsp -hf -p.

The version of WIEN2k is 13.1.

With the -hf execution lapw1 and lapw2 with the FBZ-klist do not run in parallel mode,
while the normal runsp runs in parallel mode (MPI/k-point),
I checked the runsp script, and found that 
the lines for the calculations with FBZ-klist do not have the $para variable.

We can not run the FBZ calculations with any parallel options?

Thanks in advance,

Shinichi Nishimura


More information about the Wien mailing list