[Pw_forum] problems with programme stopping
Mousumi Upadhyay
mousumi at jncasr.ac.in
Thu Mar 18 06:37:43 CET 2004
ALSO, PLEASE NOTE THAT STRESSES ARE ALL SO LARGE & ALL NEGATIVE.
WHY IT IS SO??? WHAT COULD BE THE SOLUTION?
AM USING ULTRASOFT PSP FOR MY SYSTEM.
BEST REGARDS,
MOUSUMI.
---------- Forwarded message ----------
Date: Thu, 18 Mar 2004 10:39:41 +0530 (IST)
From: Mousumi Upadhyay <mousumi at jncasr.ac.in>
To: pw_forum at pwscf.org, Paolo Giannozzi <giannozz at nest.sns.it>
Subject: problems with programme stopping
Dear All,
In PWSCF, am running some structural relaxation jobs.
there, most of the times, the jobs are stopping with an error
msg,
entering subroutine stress ...
total stress (a.u.) (kbar) P=
-943.01
-0.00641098 0.00000000 0.00000000 -943.09 0.00 0.00
0.00000000 -0.00641098 0.00000000 0.00 -943.09 0.00
0.00000000 0.00000000 -0.00640934 0.00 0.00 -942.85
searching for next position (pslinmin)...
Eold = -798.02648163
Etot = -798.02650981
DEold = -0.00005398
DEtot = -0.00322997
linmin: 3rd order interpolation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from linmin : error # 2
unexpected error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
can u please tell, why? what is this?
regards,
mousumi.
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