[Pw_forum] relaxation not converging

[Bramha Pandey]

I have a quick look to your both files.
It seems you have tunned many many parameters simultaneously. For instant,
Keep default value of  electron threshold as you have taken small it is
around 1d-15 which is generally not required this much of accuracy.
Also keep default value of cell factor.
At one time, change only one parameters others keeping default.
I would suggest you make a simple pw. In file for your system and run it.
You can play with your input and learn alot about the running of job before
production run.
To not make this thread lengthy you can ask me on my mail.
Happy computing.

On Apr 5, 2017 6:18 PM, "Himani Mishra" <rse2016002 at iiita.ac.in> wrote:

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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