[Pw_forum] Errors with structure optimization

[Oanh Nguyen]

Thank you for your help. I will set cell_parameter and run again.
I have a question, if the total force can not go to zero ( or not smaller
than threshold values that I set at namelist &control). So what can I
change this one to have the best result in structure optimization?
Best.

2016-10-26 19:44 GMT+07:00 stefano de gironcoli <degironc at sissa.it>:

> I think this happens because the cell shrinks very much and the effective
> cutoff grows above beyond a certain fraction (set with the cell_factor) of
> the input cutoff.
> restarting after setting a larger cell_factor should work.
> restarting from scratch from the latest volume should also work.
>
> stefano
>
>
> On 26/10/2016 10:38, Oanh Nguyen wrote:
>
> Dear users!
> I am optimising "vc_relax" for PdxTaSe2. I have a problem when I am
> running.
> Not enough space allocated for radial FFT: try restarting with a larger
> cell_factor.
> Running with "relax" is ok
>
> Here is my inputfile.
> I already use lattice constant from experimental result.
>
> How to the way to fix it?
>
>
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