[Pw_forum] relaxation not converging

[Himani Mishra]

Dear sir,
I am running the calculation through yambo-py. Here is my input file and
log file.

Regards,
Himani Mishra


On Wed, Apr 5, 2017 at 4:57 PM, Bramha Pandey <pandey.bramha at gmail.com>
wrote:

> Dear Himani, without seeing input and output file,  it is hard to say
> anything. Mean while you can increase the nstep(see control flag for nstep)
>  of the relaxtion which is default 100 in qe run.
>
> On Apr 5, 2017 4:34 PM, "Himani Mishra" <rse2016002 at iiita.ac.in> wrote:
>
> Dear sir,
>
> I am doing vc-relax for a vacancy induced monolayer Mos2 structure but the
> relaxation is not converging giving error after 100 self consistent runs.
> I have tried to vary the values of forc_conv_thr and etot_conv_thr but it
> is not making any difference. Can you tell me where is the problem?
>
> Regards,
> Himani Mishra
> IIIT Allahabad
>
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