Dear Emine and Davide, Thank you for your informative answers.
Gregor > -----Original Message----- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Emine Kucukbenli > Sent: 7. september 2011 14:09 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 > (unit = 14,file = '') > > Dear Gregor, > gipaw is based on paw, as long as it stays so it will always > require paw description of the atom.. > if you are using a traditional norm conserving or ultrasoft > pseudopotential that means you need this description to be > calculated and written, which will make it a 'gipaw pseudopotential' > If you are using a paw pseudopotential however, everything is > already calculated. unfortunately it has not been the > default to write down this necessary information. in the > future i would like to make it default, such that every paw > pseudopotential file already is gipaw-suitable. > it is just that there are some details to work out,like,you > may want the pw.x to use a different set of projectors > (possibly cheaper ones) than gipaw.x part..so we should keep > this freedom etc. > > about not having the paw set for the atoms you are not > interested in..what would you propose? the induced magnetic > field at a point depends on the induced current in all > space..do you suggest a space cut off? or calculating the > current response of these atoms we are not interested in > without paw constructions? > > instead there is the 'converse approach' you may want to look > at, that sounds more efficient if you are interested in nmr > parameters of one atom in huge molecule, for example.. > we can hear more from Davide about it. > > emine kucukbenli, phd student, sissa, italy > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >