[Pw_forum] Fw: self-consistency criterion
박노정
baknoo at tokyo.rist.or.jp
Thu Dec 12 11:54:33 CET 2002
Dear users of PWSCF
I am doing a structure optimization using pw.x
When I restarted the calculation with "restart=.true." option,
I found that the Self-Consistency Criterion "tr2" is changed to a smaller value.
If I didnot make a mistake, the code want to have a stronger convergence criterion
(and a more accurate force value) as the structure approaches equilibrium.
However,
How can I fix "tr2" value whether I restart it or not ?
Could anybody please comment me about this?
Thank you in advance.
Noa
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