[Pw_forum] Pt pseudopotential from atomic code

[Andrea Dal Corso]

On Fri, 2005-07-22 at 17:42 +0400, Sergey Lisenkov wrote:
> Dear Andrea and other Espresso authors and users,
> 
> I generated a Pt PsP using the first configuration (the second one was failed with error 'strange occupations').

Did you changed also the configuration in the all electron calculation?
With the second configuration you should also put

config='[Xe] 4f14. 5d9 6s1 6p0'

in the input namelist.

Best regards,

Andrea 


>  After that I tried to test this pseudopotential, but got the next error:
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from read_pseudo_header : error #         1
>      unknown pseudo type
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> STOP 2
> 
> The header of PsP is printed:
> 
> <PP_INFO>
> Generated using Andrea Dal Corso code (rrkj3)                                   
> Author: Andrea Dal Corso   Generation date: unknown                             
> Info:Pt                                                                         
>     1        The Pseudo was generated with a Scalar-Relativistic Calculation
>   2.60000000000E+00    Local Potential cutoff radius
> nl pn  l   occ               Rcut            Rcut US             E pseu
> 5D  3  2  8.00      2.10000000000      2.40000000000      0.00000000000
> 5D  3  2  0.00      2.10000000000      2.40000000000      0.00000000000
> 6P  2  1  0.00      3.30000000000      3.30000000000      0.00000000000
> 6S  1  0  2.00      2.60000000000      2.60000000000      0.00000000000
> </PP_INFO>
> 
> 
> <PP_HEADER>
>    0                   Version Number
>                        Element
>    US                  Ultrasoft pseudopotential
>     T                  Nonlinear Core Correction
>  SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
>    10.00000000000      Z valence
>   -52.93790096200      Total energy
>   0.0000000  0.0000000 Suggested cutoff for wfc and rho
>     2                  Max angular momentum component
>  1277                  Number of points in mesh
>     2    3             Number of Wavefunctions, Number of Projectors
>  Wavefunctions         nl  l   occ
>                        5D  2  8.00
>                        6S  0  2.00
> </PP_HEADER>
> 
> 
> <PP_MESH>
> ....
> 
> 
> What is a problem?
> 
>  Thanks,
>    Sergey
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it