[Pw_forum] question about pp for Raman calculation
akohlmey at gmail.com
Mon Sep 10 18:24:53 CEST 2012
On Mon, Sep 10, 2012 at 6:22 PM, Paolo Giannozzi <giannozz at democritos.it> wrote:
> On Mon, 2012-09-10 at 12:17 -0400, James Mao wrote:
>> cannot find any available LDA pp for F which is not ultrasoft
>> and paw.
> there's a reason: norm-conserving F is very hard. Anyway, if you
> follow the links in the pseudopotential page of the quantum espresso
> web site, you will find for sure some norm-conserving LDA PP for F.
...and you should probably also start looking
for a bigger/faster computer, so you can afford the cutoff. ;)
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
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