On Gio, Luglio 3, 2008 16:00, vega lew wrote: > I have tested the BFGS for vc-relax, but the cell parameters changed so > much that an error was occured with the information 'non orthogonal > operation'.
This error should be fixed in CVS version of QE, if you wish to use bfgs you can wait for QE 4.0.1 (which should be out soon) or overwrite the file PW/stress.f90 with the one I've attached (and recompile pw.x). Hope this helps. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) +39 040 3787 511 http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/ -------------- next part -------------- A non-text attachment was scrubbed... Name: stress.f90 Type: text/x-fortran Size: 5564 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080703/7399e3af/attachment.bin
