[Pw_forum] PP generation and plotting ld1 output

[Emine Kucukbenli]

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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