akohlmey at cmm.chem.upenn.edu
Tue May 29 16:19:36 CEST 2007
On Tue, 29 May 2007, Jess Kondor wrote:
JK> Hi Axel,
JK> > if you want to converge the geometry tightly, you have to converge
JK> > the wavefunction even more tightly. also, you may run into 'ripples',
JK> > particularly when using ultra-soft pseudopotentials.
JK> > in that case, you may also need to crank up the density cutoff.
JK> Thank you for suggestions, I'll try it. By the way, I use ecutwfc=35 Ry, and
JK> ecutrho=350 Ry, I think it was enough for ultrasoft PP.
it should be. it might depend on the pseudization parameters a little
bit. and if you need high accuracy, you may need to crank up the
wavefunction cutoff, too.
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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