how to check the number of NG(X,Y,Z) is large enough?

Bader charge density analysis

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sara-ni
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Joined: Tue Jul 30, 2013 5:48 am

how to check the number of NG(X,Y,Z) is large enough?

Post by sara-ni »

In "Using the Bader analysis with the VASP code" introduction. In the last sentence, it is written that "it is essential to do a few calculations, increasing NG(X,Y,Z)F until the total charge is correct." My question is what does "total charge" mean. Where can I find it? Does it mean the "NUMBER OF ELECTRONS" in ACF.dat file?
Thank you.
saeedeh
Posts: 2
Joined: Tue Jul 23, 2013 3:29 pm

Re: how to check the number of NG(X,Y,Z) is large enough?

Post by saeedeh »

You can find the total energy in your output file as E0.
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