[Pw_forum] Problem with CP!

[Axel Kohlmeyer]

On 7/20/06, Nguyen Ngoc Ha <nguyenhalvt at yahoo.com> wrote:
>   Dear PWscf Users!
>   I have a problem with CP

[...]

> ATOMIC_SPECIES
>    Mg   24.00000  Mg.pz-n-vbc.UPF
>     O   16.00000  O.pz-rrkjus.UPF
>     C   12.00000  C.pz-rrkjus.UPF

[...]

> But the result:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from readpp : error #         2
>      ultrasoft PPs must precede norm-conserving
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>      Please show me problem!

please _read_ the error message. unlike some of the
more arcane error message in the package, this one
already gives a specific advice: you are using one
norm-conserving pseudopotential (for Mg) and two
ultra-soft pseudopotentials (for O and C) and quantum
espresso needs (for technical reasons) to read ultra-soft
pseudopotentials first. thus, to solve your problem, please
put the Mg pseudopotential line in the ATOMIC_SPECIES
section at the end of the list.

regards,
    axel.


>      Thank you very much for helps!
>
>
>
>
> Nguyen, Ngoc Ha
> Hanoi University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/8330842
> Home: 04/7681083
> Mobile: 0912129517
>
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.