[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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