[Pw_forum] Bug in version 4.3.1
Ludovic Briquet
briquet at lippmann.lu
Thu Jun 16 12:51:41 CEST 2011
Dear all,
I've installed the last version of Quantum Espresso, i.e. 4.3.1, using a
pgi/mvapich2 compiler. All tests are running fine except for the scf-nccp
test. I got an energy of -11.827850 Ry instead of -15.839765 Ry and a
pressure of 526.54 GPa instead of 54.09 GPa. I've performed several tests
to get rid of this tremendous error and it turned out I was not able to
reproduce that error with version 4.3 or lower (same compilation options -
same architecture). I therefore strongly suspect a bug in version 4.3.1.
Regards
Ludovic
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110616/6b2720c0/attachment.htm
More information about the Pw_forum
mailing list