Charge density in geometry optimization

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zzhlax
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Charge density in geometry optimization

#1 Post by zzhlax » Sun Feb 28, 2016 8:05 am

Hi vasp users,

I have a question about the charge density derived in the geometry optimization. Is the charge density averaged over the ionic steps or of the last ionic step? I know the density of states is averaged over the ionic steps in the geometry optimization. Thank you.

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Zhaohui
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admin
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Re: Charge density in geometry optimization

#2 Post by admin » Tue Mar 01, 2016 11:47 am

Calculated quantities are evaluated for the last ionic step.
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zzhlax
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Re: Charge density in geometry optimization

#3 Post by zzhlax » Thu Mar 03, 2016 10:22 pm

thank you.
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