[Pw_forum] relaxation not converging

Himani Mishra rse2016002 at iiita.ac.in
Wed Apr 5 13:04:13 CEST 2017


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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