[Pw_forum] ambiguous results with vc-relax

[Huiqun Zhou]

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



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