[Pw_forum] scf_must_converge

[Bramha Pandey]

On Fri, Nov 2, 2012 at 12:36 PM, florence liu <florenceliu86 at gmail.com>wrote:

> Dear all,
> i am trying to do some optimizations with PWSCF v.5.0 and I have the
> following problem.
> I want to let a optimization to continue, even if the scf has not fully
> converged. As I have under stood the QE documentation, one need to set the
> tag scf_must converge, as i have done in my input file:
>
> (...)
>  &electrons
>  electron_maxstep=100,
>  conv_thr=7.35D-8,
>  scf_must_converge=.false.
>
Until and unless you very much familiar to the setting this parameter,
leave the setting in default value and give the whole input file for users
and developers so that He/She may be able to find out the problem.

> /
> (...)
> however, the optimization calcualtion still terminated with the message:
> "convergence NOT achieved after 100 iterations:
>
You need to change the more iterations than 100 or reduce the convergence
threshold conv_thr.


> stopping" after one scf cycle, in whihch the convergence critereriva have
> not been reached.
>
> Can anybody tell me, whether I am missing some settings to let the
> optimization not terminate, when a scf cycle has not converged? or does
> anybody see which mistake i have done?
>
> best wishes,
>
> florence
> TU Munich
>
>
>
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>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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