[Pw_forum] RE : Problem with pp.x and lsign option

[BARRETEAU Cyrille]

Thanks Paolo,

I saw this instruction in the error message but did not manage to make it work.
Now it is clear I will try your suggestion  at once.


 cyrille


============================================================
Cyrille Barreteau                                 phone :      +33 (0)1 69 08 29 51
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________________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Paolo Giannozzi [giannozz at democritos.it]
Date d'envoi : vendredi 16 novembre 2012 22:31
À : PWSCF Forum
Objet : Re: [Pw_forum] Problem with pp.x and lsign option

On Nov 16, 2012, at 16:30 , BARRETEAU Cyrille wrote:
>
> It fails because it seems that the Gamma point option is not possible
> and I got the error message:
> BEWARE plot Requiring G-space interpolation

you also get an explanation on what to do: split the pp.x calculation
into two, the first one
saving the desired quantity to an intermediate file (filplot):

   &INPUTPP
      fileplot='intermediate file'
      [other postprocessing options]
   /
   [no &PLOT ... / namelist]

the second  just plotting the intermediate file:
   &INPUTPP
     [empty]
   /
  &PLOT
    filepp(1)='intermediate file'
    [other plotting options]
   /

It is clumsy but it is not worth to invest time to solve a specific
problem in a code
that needs anyway to be rewritten in a saner way

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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