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? Thank you. Best regards.
Chengyu Yang 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 >> same? >> ? ? ? ? ?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 >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >