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
