[Pw_forum] how to continue my relax job

Huiqun Zhou hqzhou at nju.edu.cn
Mon Dec 3 05:06:15 CET 2007


You should continue (restart) the relaxation with increased nstep.
Basically, you can set nsetup to a bigger value, say, 100-200 as
it has no harm because relaxation will stop as soon as convergence
is reached. In my case, I always set nstep to 200 for my complex

Huiqun Zhou
@Earth Sciences, Nanjing University

  ----- Original Message ----- 
  From: xu yuehua 
  To: PWSCF Forum 
  Sent: Friday, November 30, 2007 7:36 PM
  Subject: [Pw_forum] how to continue my relax job

  hi everyone here :
  i have another question about how to continue my relax job.for i set the 
  nstep is 50, too small ,and can not acheive convergence,and i want  to continue by adding the nstep,how to do with it ? 
  is it to add the restart option in input file?
  in general ,how many step i should to add?
  i wish your help 
  thank you ! 
  Xu Yuehua
  physics Department of Nanjing university


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