[Pw_forum] vc-relax not converge

[Mostafa Youssef]

Also note that you have one sodium atom and you did not set tot_charge to +1. So you are actually modeling Na+ and an electron.  It is very difficult to predict the outcome of this calculation (metallic solution vs. insulating one) in a vc-relax calculation.  If your goal is to model Na+, then tot_charge=+1 guarantees an insulating solution and as such no large smearing is needed.



Regards,
Mostafa
MIT
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