Slab optimization hints?

Total energy, DFT+U, BigDFT,...

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Slab optimization hints?

Postby mdsimulationgroup » Tue Feb 26, 2019 11:48 pm


I am attempting to study a compound absorbing to a copper surface. My cell size:

ecut 30
acell 15.101 17.444 25.000 Angstr

Is it possible to converge the scf at a smaller ecut and read it in as a starting guess for the ecut 30?

Also, are there any good hints/tricks for running a large cell?

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Joined: Mon Feb 25, 2019 3:20 pm

Re: Slab optimization hints?

Postby ebousquet » Sat Mar 02, 2019 12:37 pm

Dear Stacey,
I've replied to you regarding ecut on your other post:

For convergence, see how it goes with default variables and if troubles appear you can play with preconditionning, mixing, etc, see variables diemac, diemix, nline, iprcel, etc, see also:
Best wishes,
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Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

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