Dear Experts,
I would like to know is there any way to obtained the orbital resolved charge density.
I need for C 2p orbital only. IN CHGCAR data is in the form of FFT grid.
Please suggest.
How to obtained orbital resolved charge density
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alok_shukla1
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henrique_miranda
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Re: How to obtained orbital resolved charge density
You are probably looking for this:
wiki/index.php/Band_decomposed_charge_densities
Let me know if something is not clear in the documentation
wiki/index.php/Band_decomposed_charge_densities
Let me know if something is not clear in the documentation
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alok_shukla1
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Re: How to obtained orbital resolved charge density
Dear Expert,
Thank you so much for your suggestion.
Thank you so much for your suggestion.
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alok_shukla1
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Re: How to obtained orbital resolved charge density
Dear Expert,
After reading from vaspwiki (www.vasp.at/wiki/index.php/Band_decompo ... _densities), I understood how to get the data of band decomposed charge density (i.e., for valence and conduction bands).
But my query is slightly different. I am interested in getting the charge density for one particular orbital. For more clearance of my question, I am attaching one figure here.
I'll very thankfull for your suggestion.
After reading from vaspwiki (www.vasp.at/wiki/index.php/Band_decompo ... _densities), I understood how to get the data of band decomposed charge density (i.e., for valence and conduction bands).
But my query is slightly different. I am interested in getting the charge density for one particular orbital. For more clearance of my question, I am attaching one figure here.
I'll very thankfull for your suggestion.
You do not have the required permissions to view the files attached to this post.
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henrique_miranda
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Re: How to obtained orbital resolved charge density
Ok, that is a bit more difficult.
VASP does not write this information to any file currently.
VASP does not write this information to any file currently.
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alok_shukla1
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Re: How to obtained orbital resolved charge density
Dear Expert,
These calculations have been performed using VASP in the paper entitled "Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d0 Semiconductors".
Thanks.
These calculations have been performed using VASP in the paper entitled "Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d0 Semiconductors".
Thanks.