[Wien] Minimization

NAJMEH SOLTANI naj23s at yahoo.com
Mon Dec 25 15:04:39 CET 2006


Dear all Wien2k users, 
  Merry Christmas.
  I perform the optimization for LaCrO3 in Rhombohedral phase and I found the new lattice parameters which they were a little different from the old ones, then I changed the structgen with the new lattice parameters. I ran the scf sycle with force convergence equel to 1. After scf finished, I inspect the case.scf file and I looked at the last itteration, the forces were approximately 2 mRy/bohr (according to UG lower than 5 mRy/bohr). I deduced that I am near the minimum. Should I continue for minimization or not ?
  I 'm eager to hear your advices.
  Regards,
  Najmeh Soltani

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