[Pw_forum] problems with programme stopping
Mousumi Upadhyay
mousumi at jncasr.ac.in
Thu Mar 18 06:09:41 CET 2004
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.
More information about the Pw_forum
mailing list