Hello,
I am trying to validate a paper's density state. My structure (Na48_V32_P32_O128_F48) is optimized up to 0.01 eV/A. However, my DOS plot seems different than expected using p4v. No band gap at fermi energy! and the density/states is very high while PDOS is very low. I am adding my files here. Please give suggestions on this.
Wrong density of states
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musanna_galib
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Wrong density of states
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MG
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henrique_miranda
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Re: Wrong density of states
I moved your question to the 'From users to users' forum since this falls out of the scope of what we can help our users with.
Looking quickly through your input files: did you try running a spin-polarized calculation?
Perhaps some other users with more experience with this material can help you.
Looking quickly through your input files: did you try running a spin-polarized calculation?
Perhaps some other users with more experience with this material can help you.
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musanna_galib
- Newbie
- Posts: 22
- Joined: Fri May 07, 2021 7:29 pm
- License Nr.: 20-0330
Re: Wrong density of states
Hello,
I tried with spin-polarized calculation (ISPIN=2), and the DOS for up-spins seems similar to the journal's plot. However, the bottom-spin DOS plot seems to have shifted. I am adding my files here. Please give suggestions on this.
I tried with spin-polarized calculation (ISPIN=2), and the DOS for up-spins seems similar to the journal's plot. However, the bottom-spin DOS plot seems to have shifted. I am adding my files here. Please give suggestions on this.
You do not have the required permissions to view the files attached to this post.
MG