[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
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