Zero charge on hydrogen

Bader charge density analysis

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kapildevsharma
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Joined: Wed Aug 07, 2019 4:08 pm

Zero charge on hydrogen

Post by kapildevsharma » Fri Aug 16, 2019 8:57 pm

Dear forum,
We are doing research on hydrogenated Indium Oxide and want to calculate atomic charge of hydrogen substituting Oxygen using bader analysis. We are using vasp to generate the CHGCAR file and simply using bader -c voronoi CHGCAR for the atomic charge calculation ( Grid was 112*112*224 ) but ACF.dat shows charge 0.0000 for Hydrogen and even the volume is 0.0000. We found the advice posted on this forum to increase the grid, if null charge occurs. We increased the grid by twice ( 224*224*448) and did the calculation but still shows 0.0000 charge and 0.00000 volume on the hydrogen atom. We need help on this. I have seen some posts about CHGCAR_sum and doing the analysis. Since, we are interested only on valance electron, I guess, we don't need core charge calculation. We do not think including the core electrons will help us, we need the info regarding valence electrons on H. Any help and suggestions will be appreciated. We are new on this analysis. Thank you.
Sincerely,
Kapil Sharma and group
MST, Rolla

graeme
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Re: Zero charge on hydrogen

Post by graeme » Sat Aug 17, 2019 4:27 am

Make sure to add core charge by adding the AECCAR0 and AECCAR2. You can then do the Bader partitioning on the total charge and the integration on the valence charge in the CHGCAR. There is more information about this here: http://henkelmanlab.org/code/bader/ in the "Note to Vasp Users" section.

kapildevsharma
Posts: 2
Joined: Wed Aug 07, 2019 4:08 pm

Re: Zero charge on hydrogen

Post by kapildevsharma » Sat Aug 17, 2019 3:01 pm

Thank you very much !!! This procedure of adding the core charge really works. Thank you again.

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