[Pw_forum] psudopotential generation

[Paolo Giannozzi]

Remove all references to 4s and 4p states

P.

On Wed, 2014-05-14 at 14:28 +0800, anyy zsj wrote:
> Dear all:
> 	I tried to produce a pseudopotential of K including the 3s and 3p
> electrons in the valence with the following input:
> 
> &input
>    title='K',
>    prefix='K',
>    zed=19,
>    config='1s2 2s2 2p6 3s2 3p6 3d0 4s1 4p0 ',
>    rel=1,
>    iswitch=3,
>    dft='PBE',
>  /
>  &inputp
>    pseudotype=2,
>    lloc=2,
>    file_pseudopw='K.UPF',
>    tm=.true.,
> /
> 3
> 3S 1 0 2.00 0.00 1.1 1.1
> 3P 2 1 6.00 0.00 1.2 1.2
> 3D 3 2 0.00 0.00 1.3 1.3
>  &test
>  configts(1)= '3s2 3p6 3d0 4s1 4p0',
>  /
> 
> I always got the error message:
> giving up minimization, the error is still        NaN
> I searched a lot in the list but find no answers about this problem.
> So could you give me some suggestions on how to generate such a
> pseudopotentials. Thank you very much!
> 
> An
> Peking Unversity
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222