[Q-e-developers] Funny check

[Lorenzo Paulatto]

I'm quite sure the check is correct. I.e. there was no bug for PAW  
datasets.


In data 22 febbraio 2011 alle ore 15:32:34, Paolo Giannozzi  
<giannozz at democritos.it> ha scritto:

> In Modules/read_upf_v2.f90:
>
>     ! CHECK for bug in version 2.0.0 of UPF file, occurring for
> ultrasoft pseudopotentials
>     IF ( version_compare(upf%nv, '2.0.1') == 'older' .and. upf%
> tvanp .and.  &
>          .not. upf%tpawp ) CALL errore('read_upf_v2',&
>                     'Ultrasoft and PAW pseudopotential generated with &
>                    & code version equal or older than QE 4.0.5 can
> contain &
>                    & a bug compromising the quality of the
> calculation. &
>                    & Regenerate the pseudopotential file with a newer
> version &
>                    & of the ld1 code!', 1)
>
> The comment says "Ultrasoft"
> The error message says "Ultrasoft and PAW"
> The check is performed when "Ultrasoft and not PAW"
> Who is right?
>
> P.
> ---
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>
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-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/