[Pw_forum] anyone meets the problem like this?

[Robin H]

Dear Gabriele，
thanks for your sincerely suggestions. It's a  good lesson for me.



Robin H

                             Department
of physics, Tongji University

                                    NO.1239,
Siping raod,Shanghai,China


2011/8/4 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>

> Dear Robin,
>
>     the message looks quite self-explanatory to me. If it does not mean
> anything to you, then you need to go through the theory of Ultrasoft (US)
> pseudopotentials and have a look at the documentation of the ld1 code.
>     If you want to pseudize a channel in the norm-conserving recipe, while
> keeping the others in the US style, then you have to specify the rcutus
> equal to rcut for that channel,
> for instance:
>
> 4P  2  1  1.00   0.00  1.80  1.80
>
> works with no warnings.
> Moreover, also your input produces the same US PP even if you get that
> warning, because the code tries to understand what you really wanted, and it
> does correctly.
>
> HTH
>
> GS
>
>  Il giorno 04/ago/2011, alle ore 11.30, Robin H ha scritto:
>
>   Dear all,anyone who used revPBE to creat PP has meet the warning like
> this :
>      !!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!
>      Message from routine ld1_readin:
>      US requires at least two energies per channel 4P
>      !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
>
> I am anxious to know how to resolve it. Welcome any suggestion.
> my input is :
>  &input
>     title='Zn'
>     zed=30.
>     rel=1,
>     config='[Ar] 3d10.00 4s1.00 4p1.00',
>     iswitch=3,
>     dft='revPBE'
>  /
>  &inputp
>    lloc=1,
>    pseudotype=3,
>    tm=.true.,
>    file_pseudopw='Zn.revPBE.UPF',
>  /
> 5
> 3D  3  2  10.00  0.00  1.80  2.00
> 3D  3  2   0.00  0.05  1.80  2.00
> 4S  1  0  1.00   0.00  1.80  2.00
> 4S  1  0  0.00   0.05  1.80  2.00
> 4P  2  1  1.00   0.00  1.80  2.10
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>
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
> *   PH H2 462, Station 3, CH-1015 Lausanne*
>
>
>
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>
>
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