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How to define rfdir, tolwfr, tolvrs for a slab?

Posted: Fri Jul 05, 2019 7:08 pm
by elia
Hi Dear ABINIT users,
I want to perform a nonlinear calculation for a slab with vacuum in Z direction. How should I determine rfdir, tolwfr and tolvrs?
Best

Re: How to define rfdir, tolwfr, tolvrs for a slab?

Posted: Fri Jul 12, 2019 4:26 pm
by ebousquet
Dear elia,
For a slab, the same applies as for the bulk regarding the flags you are asking, however be cautious for the z direction and electric perturbation since it could be ill defined in the direction where you have the vacuum.
Best wishes,
Eric

Re: How to define rfdir, tolwfr, tolvrs for a slab?

Posted: Sat Jul 13, 2019 3:05 pm
by elia
Dear Eric, thanks again for your help.
Best
elia