[Pw_forum] the problem of scf convergence

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Mon Sep 17 02:38:21 CEST 2007

On Sun, 16 Sep 2007, Paolo Giannozzi wrote:

PG> On Sep 15, 2007, at 7:50 , hyello25 Qgrui wrote:
PG> >  And can anyone tell me what does the 'ak'(in blyp-van_ak) mean?
PG> ak == Axel Kohlmeyer, who was so kind to supply a number of
PG> ultrasoft pseudotentials generated using David Vanderbilt's
PG> code.

hi paolo,

talking about kindness...

would you please be so kind and pull all the lithium "ak"
potentials from the pseudopotential library. thanks to this
episode, we have now an easier to check parameter in order
to correct for the problems with this set of potentials. 
i still wonder what causes this, but that is probably buried
deep in the black magic of pseudopotential creation. 
sometimes you have it, sometimes  you don't. oh well...


PG> Paolo
PG> ---
PG> Paolo Giannozzi, Democritos and University of Udine, Italy
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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
If you make something idiot-proof, the universe creates a better idiot.

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