[Pw_forum] PAW potential for C
chengyu.young at gmail.com
Wed Nov 9 23:51:55 CET 2011
Dear Dr. Gironcoli,
I downloaded the folder and extracted files from it. What do
you mean by input file? Does that mean I should generate pseudo
potential by myself? If so can you teach me what code should I use?
MMAE,University of Central Florida,US
2011/11/9 Stefano de Gironcoli <degironc at sissa.it>:
> Dear Chengyu Yang,
> Andrea Dal Corso is working on an extensive library of
> pseudopotentials and paw datasets .
> The project hosted by the QE-forge portal (http://qe-forge.org/) is
> named PSlibrary and can be reached directly at
> http://qe-forge.org/projects/pslibrary/ .
> It contains US and PAW input files for many elements including C.
> best regards,
> stefano de Gironcoli - SISSA and DEMOCRITOS
> On 11/09/2011 09:46 PM, chengyu yang wrote:
>> Dear Everyone,
>> I am looking for the paw potential for C atom with the PBE as
>> XC function, can anyone tell me how can I get such a potential?
>> On the other hand, I googled the forum and somebody said the
>> choice of potential has no react to the result of binding energy, does
>> that mean whether I choose paw or normal potential, the result is the
>> Third problem, is the K point's setting has influence on the
>> calculation of binding energy? I found on this forum Dr. Nicola said
>> he would set the k point as gamma for all the calculations, but in all
>> the paper I read they use settings as 1*1*13 or something like that.
>> Thank you. Best regards.
>> Chengyu Yang
>> MMAE,University of Central Florida, US
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>> Pw_forum at pwscf.org
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