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" <[email protected]> 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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