[Pw_forum] Force criteria for relaxation

Payam Norouzzadeh payam.norouzzadeh at gmail.com
Fri Apr 13 00:32:44 CEST 2012


Dear Dr.Fratesi

Thank you for your attention.
It reached to max number of steps while I set it 1000 and it is wired.
The number of atoms in the system is 54.
These lines are before the last SCF in output:

The maximum number of steps has been reached.
 End of BFGS Geometry Optimization

Best regards,Payam Norouzzadeh
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