----- Message transf?r? 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)
??: 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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