[Pw_forum] anyone meets the problem like this?

[Gabriele Sclauzero]

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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