Ups, I missed it. Check sheduled, thanks 2011/12/19 Emine Kucukbenli <kucukben at sissa.it>
> > hello, > have you looked into pslibrary project in qe-forge? > there is a Mo pseudo with semicore there with pbe. > generated by as far as i know Andrea Dal Corso and tested. > > cheers > emine > > On 18.12.2011 23:42, ???????? ??????? wrote: > > Disclaimer > > > > At moment I need pseudopotentials for Mo, Co, S, H, C, O for PBE or > > better functional. Distribution, however, do not present PBE pseudo > > for > > Mo. So, i tried to build one, using Ru input is starting point (in > > distribution). When I tested pseudo built I found, that it works bad > > for > > ionic states (errors about 0.1 Ry). This means, I need either a PP > > with > > semicore or very fine tuning. The latter is a problem, since I need > > good performance for most states (1....6). Thus, I look forward for > > semicore. > > > > As I understand PP, I have to specify radii, whithin wich orbitals > > should be smoothed. The problem is, that to do it I need to find, > > where > > core electron density mostly end. > > > > So, here are the question. > > > > 1) Tutorials I found give some plotting comands, but do not give any > > advise how to plot density from specific subshell. How should I do > > this ? > > > > 2) Can someone tell me, are there any traps with PPs with semicore > > and > > possibly point some specific tutorials ? > > _______________________________________________ > > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111219/a5af3d11/attachment.htm