More relaxation for Bader charge analysis

Bader charge density analysis

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ibrahim
Posts: 5
Joined: Fri Jun 01, 2018 1:46 am

More relaxation for Bader charge analysis

Post by ibrahim » Mon Jun 24, 2019 6:29 am

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

graeme
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Location: University of Texas at Austin
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Re: More relaxation for Bader charge analysis

Post by graeme » Mon Jun 24, 2019 2:15 pm

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

ibrahim
Posts: 5
Joined: Fri Jun 01, 2018 1:46 am

Re: More relaxation for Bader charge analysis

Post by ibrahim » Tue Jun 25, 2019 12:39 am

Thanks Prof. Graeme.

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

Best regrades,
Ibrahim

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