Dear forum, The vc-md calculation in the present espresso-5.0 is unable to stop by setting nstep. I found the problem in the code file pw/src/vcsmd.f90. I modified the line '''ELSE IF ( calc == 'nm' .OR. calc == 'cm' ) THEN''' into '''ELSE IF ( calc == 'nm' .OR. calc == 'cm' .OR. calc == 'cd' ) THEN'''. Now it works for stoping calculations by nstep.
Hope to make it corrected in next version. Yours. WANG Riping 2012.10.5 -- ****************************************************************************** WANG Riping Ph.D student, Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst) E-mail: wang.riping.81 at gmail.com ****************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121005/8cb4f8af/attachment.html
