[Pw_forum] ambiguous results with vc-relax

Huiqun Zhou hqzhou at nju.edu.cn
Wed Aug 25 07:20:57 CEST 2010


It's up to what kind of system you are studying. For a system with orthorhombic, monoclinic
or triclinic structure, my experience told me that vc-relax is much faster than the "static"
method because in those cases you need to do a series of calculations for each parameter,
b/a, c/a as well as volume for example of orthorhombic system.


huiqun zhou
@earth sciences, nanjing university, china

  ----- Original Message ----- 
  From: jia chen 
  To: pw_forum at pwscf.org 
  Sent: Wednesday, August 25, 2010 2:51 AM
  Subject: [Pw_forum] ambiguous results with vc-relax


  sorry for interrupting you guys, I didn't follow the whole post before. Pressure calculations need very high ecutoff. And,according to my experience, vc-relax is supposed to be slow. So, I usually avoid vc-relax if possible... Last but not least, I am a student, maybe very wrong. Have a good day.

  -- 
  Jia Chen

  Dept of Chemistry
  Princeton University
  Princeton, NJ 08544



------------------------------------------------------------------------------


  _______________________________________________
  Pw_forum mailing list
  Pw_forum at pwscf.org
  http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100825/813f99e3/attachment.html>


More information about the users mailing list