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
