[Pw_forum] relaxation not converging

[Bramha Pandey]

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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