[Pw_forum] Relativistic semi-core potentials

[Fernando Nogueira]

Dear Stefano,

Sorry, I forgot to add it. My input is:

***************
  &input
     title='Cr',
     zed=24.,
     rel=2,
     config='[Ar] 3d5.0 4s1.0 4p0',
     dft='PBE',
     iswitch=3
  /
  &inputp
    lloc=0,
    pseudotype=3,
    file_pseudopw='Cr.UPF',
    nlcc=.false.,
    author='FNOG',
  /
10
3P  2  1  2.00  0.00  1.60  2.40  0.5
3P  2  1  4.00  0.00  1.60  2.40  1.5
4S  2  0  1.00  0.00  1.60  2.40  0.5
4P  3  1  0.00  0.00  1.60  2.40  0.5
4P  3  1  0.00  0.00  1.60  2.40  1.5
3D  3  2  3.00  0.00  1.60  2.40  1.5
3D  3  2  0.00 -0.20  1.60  2.40  1.5
3D  3  2  2.00  0.00  1.60  2.40  2.5
3D  3  2  0.00 -0.20  1.60  2.40  2.5
3S  1  0  2.00  0.00  1.60  2.40  0.5
**************************

Thanks,

Fernando

On May 22, 2008, at 12:22, Stefano de Gironcoli wrote:

> Fernando Nogueira wrote:
>> Dear pwscf users,
>>
>> I have been trying to generate a relativistic ultrasoft potential for
>> Cr that includes semi-core electrons. So far I had no sucess: I keep
>> getting the same error message about a discrepancy in the number of
>> pseudo and all-electron electrons. Am I doing something wrong? Is  
>> this
>> combination available through the atomic code?
> without seeing your input is quite difficult to have any ideas about
> your problem...
> stefano
>
>> Thanks!
>>
>> Fernando
>>
>>
>> Fernando Nogueira
>> Centre for Computational Physics and
>> Physics Department
>> University of Coimbra
>> Rua Larga
>> 3004-516 COIMBRA
>> PORTUGAL
>>
>> Phone: + 351 239410114
>> Fax: + 351 239829158
>> email: fnog at teor.fis.uc.pt <mailto:fnog at teor.fis.uc.pt>
>> URL: http://nautilus.fis.uc.pt/~fnog/ <http://nautilus.fis.uc.pt/%7Efnog/ 
>> >
>>
>> ------------------------------------------------------------------------
>>
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>
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Fernando Nogueira
Centre for Computational Physics and
Physics Department
University of Coimbra
Rua Larga
3004-516 COIMBRA
PORTUGAL

Phone: + 351 239410114
Fax: + 351 239829158
email: fnog at teor.fis.uc.pt
URL: http://nautilus.fis.uc.pt/~fnog/

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