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

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

Postby elia » Fri Jul 05, 2019 7:08 pm

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
elia
 
Posts: 9
Joined: Thu Jun 14, 2018 8:42 pm

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

Postby ebousquet » Fri Jul 12, 2019 4:26 pm

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
ebousquet
 
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Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

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

Postby elia » Sat Jul 13, 2019 3:05 pm

Dear Eric, thanks again for your help.
Best
elia
elia
 
Posts: 9
Joined: Thu Jun 14, 2018 8:42 pm


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