[Pw_forum] control of relaxation procedure

Payam Norouzzadeh payam.norouzzadeh at gmail.com
Wed Mar 28 21:05:28 CEST 2012


Hello PWSCF users

I used the following flags to control relaxation procedure :

 etot_conv_thr = 1.0E-9  ,
  forc_conv_thr = 1.0D-4 ,

but the program reaches  to end before satisfying those conditions together
.Also nstep was a big number like 2000.
What seems to be the problem? Is there any thing else I should care of it?

Best regards,
Payam Norouzzadeh
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