Ordering of charges in acf.dat

Bader charge density analysis

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PapiD
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Joined: Sun Aug 29, 2021 4:18 pm

Ordering of charges in acf.dat

Post by PapiD »

HI there

I am a new user of the Bader code and I just wanted to know what order the charges in the acf.dat file are given. Am I correct in saying that they are ordered in the same order as the poscar/contcar?
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graeme
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Re: Ordering of charges in acf.dat

Post by graeme »

yes
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