[Pw_forum] PP generation and plotting ld1 output

[Евгений Пермяков]

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, Пермяков Евгений 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 ?
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>
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