Regarding charge transfer analysis (BADER)

[Zeeshan Arif]

Hello members,

Please help me with the charge transfer analysis. I have run calculations from VASP and generated the CHGCAR files.

I have already generated Bader net atomic charges file i.e. ACF.dat for molecule, surface and molecule surface complex.

Now, I am confused about how can I do a charge transfer analysis and interpretation?

Thanks,

Zeeshan

[Dr. Yash Pal]

Dear Zeeshan 

Pls follow this video

https://youtu.be/UxPrN7KcswA

Have you generated Net-CHGCAR or for individuals systems.??

You can interprete quantitatively through ACF.dat file that which atom is losing the charge and which one is gaining.

For qualitative you can plot Net CHGCAR in Vesta.

I hope this will help you

Regards 

Yash 

--

---
You received this message because you are subscribed to the Google Groups "VESTA users' list" group.
To unsubscribe from this group and stop receiving emails from it, send an email to vesta-discus...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/vesta-discuss/2954acc5-c519-417e-b7a4-062a7de0cfabn%40googlegroups.com.

[MUKESH SINGH]

Hello, this might not be related to this question but can you please help me out.

I have tried to post questions here. But I don't why it does not show here in google group of vesta.

I have followed the following steps while posting my question in vest-google group:

Go to vesta-google group and click on the start a new conversation. A window opened as in the attachment and writer subject, message and finally send.

Am I missing something?

thanks and regards

Mukesh Singh

To view this discussion on the web visit https://groups.google.com/d/msgid/vesta-discuss/CAKkgE5eFU8b-EKcPfEex2KZroRUBC-1x_RNoeeafWqk%2BKCekWA%40mail.gmail.com.

--

Research Scholar 

Department of Physics,

IIT BOMBAY(400076)

[KK M]

its working for me. just sent a 'test mail'. hope you also have seen it.

it should work. try again.

To view this discussion on the web visit https://groups.google.com/d/msgid/vesta-discuss/CADLa9Z8%2Boe_ct%2BZ21KD_LTHt-tHdB2CCh2ZvY1L6QOAnbnO1Ng%40mail.gmail.com.

[MUKESH SINGH]

Thanks a lot. It worked.

I don't know what has happened before but now it working.

[Zeeshan Arif]

Thanks for your prompt response.

I followed this video and calculated net atomic charges for 3 systems i.e. for complex as well as individual systems.

My concern is that I have calculated net atomic charges from the formula shown in the video Net atomic charge=ZVAL - Bader population printed in ACF.dat

Now how to interpret charge transfer because in some places it is written to calculate as Charge transfer= Bader charge of AB - Bader charge of A - Bader charge of B 

Help me to understand this.

Thanks

[KK M]

i suggest don't get confused with different type of terminology [i think so]

just use this as you said Net atomic charge=ZVAL - Bader population printed in ACF.dat for each element of your interest from, say material B.

so what happens is that for example, if there is a net charge gain in A, then equal amount charge depletion would be occurred in B. if not, there is some calculation error.

Thats it as per i know. if any more interpretation is there, i request anyone to share.

Thanks

To view this discussion on the web visit https://groups.google.com/d/msgid/vesta-discuss/d797a1a3-cf36-40cd-bdfc-e7a45b6dc071n%40googlegroups.com.