[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120328/195f1445/attachment.html>
More information about the users
mailing list