Hello I'm using QE for a while now and I'm quite happy with it. Thank you for working on this.
I'm trying some basic variable cell MD (pw.x, vc-md) and I found that the code does not stop after 'nstep' steps with cell_dynamics='w' or 'pr', while it does so with normal 'md' and 'vc-relax' (cell_dynamics='damp-w'). This is with 4.2.1 and 4.1.2 . Attached are input (pw.in) and output (pw.out, killed after 9 steps, nstep=3 in pw.in). "nstep=3" is mentioned correctly in the output, though. Thank you for your help. best, Steve -- Steve Schmerler Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg, Germany Tel: +49 (0)3731 392797 -------------- next part -------------- A non-text attachment was scrubbed... Name: pw.in.gz Type: application/octet-stream Size: 587 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101207/1d6ae3d5/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pw.out.gz Type: application/octet-stream Size: 22302 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101207/1d6ae3d5/attachment-0003.obj
