[Pw_forum] Convergence threshold
Carlo Sbraccia
sbraccia at sissa.it
Tue Apr 12 09:09:06 CEST 2005
On Sat, 9 Apr 2005, Paolo Giannozzi wrote:
> On Thursday 07 April 2005 20:03, Carlo Sbraccia wrote:
>
>> when you do a structural relaxation (as, I think, you are doing) the
>> convergence threshold is set automatically by the algorithm according
>> to the level of convergence achieved in the structural relaxation
>
> I just noticed that once upon a time the (updated) convergence threshold
> was printed at each scf step, but it isn't any longer
During a bfgs relaxation the (updated) convergence threshold is printed at
each ionic step as "new conv_thr = ....", just after the information
about trust_radius.
carlo
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