Dear QW Users, The vc-relax for my system was stopped after default nstep.
I re-submitted it with restart mode and I got a warning message that is already described here: http://qe-forge.org/pipermail/pw_forum/2014-September/105225.html According to reply from Paolo, it is a numerical noise on forces and my structure has relaxed. Could you please tell me how to collect relaxed parameters from the vc-relax.out file? I do not see any message indicating "Final coordinates" as we see in a well conversed-relax calculation. Kind regards K. C. Bhamu National Postdoctoral Fellow, CSIR-NCL, Pune Mob. No. +91-9975238952
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
