UT theoretical chemistry code forum

Dear All,

Is it possible to allow more relaxation for Bader charge calculations using NSW more than 1? By starting from relaxed structure and wavecar then allow more relaxation and LAECHG.

I see some people used static calculation after full relaxation.

Best regards,
Ibrahim

Yes, that works just fine. You can relax a structure, and the charge density files will be printed at the end of the calculation.

Thanks Prof. Graeme.

I will allow for relaxation and use the charge density files at the end of the calculation.

Best regrades,
Ibrahim