[Pw_forum] Trans.: problem with post processing code (paw routines)

[saqib.javaid at ipcms.u-strasbg.fr]

----- Message transféré de javaid at ipcms.u-strasbg.fr -----
   Date : Wed, 18 Feb 2009 15:08:40 +0100
     De : javaid at ipcms.u-strasbg.fr
Adresse de retour :javaid at ipcms.u-strasbg.fr
  Sujet : problem with post processing code (paw routines)
      À : pw_forum at pwscf.org



Dear PWSCF users,

I am trying to calculate the magnetization density of MnPc molecule using pp.x
programe. While SCF run goes well with pw.x, when i use post processing code, i
get the following error message
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from postproc : error #         1
     post-processing paw routines not yet tested
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
i am using following pseudo potentials
Mn 54.938049 Mn.pbe-paw_kj.UPF
H  1.0079    H.pbe-paw_kj.UPF
C  12.011    C.pbe-rrkjus.UPF
N  14.007    N.pbe-rrkjus.UPF
I would really appreciate if you can help me solve this problem
Best regards
Saqib JAVAID
PhD student,
university of Strasbourg, France

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