The line profiles of the plane-averaged density diff and the transferred amount of charge

[Yash Soni]

Dear All

i would like to plot the line profiles of the plane-averaged charge density difference and

the transferred amount of charge from Molecules to sheet. i have net CHGCAR files from VASP. could anyone pls help me to do that. i have attached a ref figure. 

thanks 

[KK M]

hi

first of all the way/process you generated your data itself shall give a clue how you could generate such a figure.

anyway, if you let us know how did you generate net CHGCAR file, then may be i try to guess how could you generate the figure.

by the way can you give the reference paper from which you attached the figure? it may help further to help to answer your question.

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[Dr. Yash Pal]

 Net-CHGCAR-B-H2S

Hi,

Thank you for your reply!!

I generated CHGCAR files for (a) Surface  (b) Molecule and (c) Surface + Molecule.
Then I used the formula: Net Charge Transfer = Bader Charge of (c) - Bader Charge of (a) - Bader Charge of (b).

I have attached the reference paper and net CHGCAR file.

thanks and regards

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[KK M]

hi

using your CHGCAR file, i used VASPKIT tool  (https://vaspkit.com/tutorials.html#) . A data file be generated. i used excel to draw the graph.

i have generated the following/attached picture. this should be the one you are expecting i suppose.

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[Dr. Yash Pal]

Thanks alot..

I was looking for same things.

Regards and best wishes

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[KK M]

good that it helps you. welcome. 

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[Kumar Narendra]

Hello All

Can you please help me to get line profile of charge density difference?

thanks &regards

[KK M]

hi 

check if you done calculations as mentioned by Dr Yash Pal above. \if you could do that then follow the vasp kit website i gave earlier.

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