I have one query about the magnetic moment obtained in the LaH3 system obtained after doping on the carbon atom in place of the H atom. The original system is nonmagnetic, after doping one C atom I suppose to get the magnetic moment of around 2.0 ub, but I am getting only 0.997ub.
I am attaching my input file here. I did the changes in the magnon card also but still no effect. If anyone is familiar with this type of problem, please suggest me. I'll be very thankful for any kind of suggestion.
https://drive.google.com/drive/u/0/folders/1-REAPfAAVO7S_QR1vmUYAuO04G6_cbQs
Hi Poonam Sharma ,
Although, i have not faced such a problem, but I wanted to see your input, so that I can understand the issue. In your drive link, we have to put request access for the same. It's better to paste your INCAR here itself.
Best wishes,
Payal
Poonam Sharma How do you expect "I suppose to get the magnetic moment of around 2.0 uB"?
Is there any experimental or theoretical reference on C doping LiH3 and mag. mom.?
Partially, I suggest magnetic moment of 0.99 uB to be reasonable, iff input files are OK and you optimized the system well.
Secondly, magnetic moment (total) noted from OSZ* and OUT* files has different values.
Dear Payal Wadhwa and Muhammad Mushtaq,
Thank you so much for your response.
Here are my input files.
https://drive.google.com/drive/folders/1-REAPfAAVO7S_QR1vmUYAuO04G6_cbQs?usp=sharing
About references, I did not get anything but some similar things I read in some papers then I concluded that I am giving two extra electrons in the system, and in this way, I should get the magnetic moment of 2.0ub.
I am observing the magnetic moment in the OSZ* for the complete system.
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