[Pw_forum] PAW

[Stefano de Gironcoli]

S. K. S. wrote:
> Dear QE USERS,
>
> I got the following error in the version 4.2 of QE :
>
> Running oxygen test...
>  * generating
>  * testing
>  * testing with spin
> done
>
> Generating PAW datasets library
>  * Be: (16:35:55)... plotting... done
>  * C: (16:35:56)... plotting... done
>  * Cl: (16:35:56)...STOP 2
> ld1 failed! Aborting...
>
> Is there someone else who also has encountered the same error ?????
>
>   
the code now makes additional sanity tests and find that there is a risk 
of producing negative densities ...
increase  rmatch_augfun= 1.6
similarly for Ge.in increase rmatch_augfun= 2.0
> Does anyone has PAW data for other elements, for instance, Eu or Sm ?????
> Is this possible to use ABINIT PAW inside PWSCF ?????
>   
the UPF format of PAW dataset in PWscf is documented.
If someone writes a converter from abinit (or any other code) to UPF it 
should be possible to use them

stefano
> With best regards,
> Saha SK
> R&D Assistant
> JNCASR
> India
>
>   
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