[Pw_forum] Problem with CP!

[Giovanni Cantele]

> 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:
>
>
>  Reading pseudopotential for specie #  2 from file :
>   
> /home/hthp/Desktop/PWscf/espresso-3.0/pseudo/O.pz-rrkjus.UPF
>    file type is 20
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from readpp : error #         2
>      ultrasoft PPs must precede norm-conserving
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     
>      Please show me problem!
>      Thank you very much for helps!
>
>
>   
I'm not sure but, according to the displayed message, I would guess that
you are using both ultrasoft (O,C) and norm-conserving (Mg) pseudo, and 
the code complains
because it wants atomic species with ultrasoft pseudo to be defined 
first. Try with:

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

Hope this helps,
Giovanni



-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele