[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


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