[Pw_forum] cp.x and UPF

Carlo Nervi carlo.nervi at unito.it
Thu Apr 2 09:51:08 CEST 2009


I forgot to mention that I'm using the 4.1CVS version of QE.
Does anybody could suggest me what I'm doing wrong?
Thank you,
   Carlo

Carlo Nervi ha scritto:
> Dear all,
> I suppose I've correctly generated some pseudopotentials
> using the atomic tool ld1.x included in QE:
> H.pbe-rrkjus.UPF
> Ru.pbe-rrkjus.UPF
> C.pbe-rrkjus.UPF
> N.pbe-rrkjus.UPF
> 
> The pseudoptentials apparently works fine in geometry
> optimizations performed with pw.x
> However, when I try to use cp.x for MD the following
> message appears:
> 
>  Reading pseudopotential for specie #  1 from file :
>    /opt/QE/pseudo/H.pbe-rrkjus.UPF
>    file type is  0: Old CPV NC PP
> 
>  %%%%%%%%%%%%%%%%
>      from  readpp  : error #         2
>       file format no longer supported
> 
> Perhaps I missed some readings/informations from the
> manual, but I would appreciate any suggestions.
> Thank you,
>   Carlo
> 




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