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Xiaoxun-Gong / HPRO

HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
GNU General Public License v3.0
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basis #1

Open 13yong opened 1 week ago

13yong commented 1 week ago

Hello xiaoxun I am a new user about this. I have a question. How can I get the aobasis for my structure like "examples/MoS2_demo/reconstruction/aobasis". Thank you !

Xiaoxun-Gong commented 4 days ago

Thanks for bringing this up. I also realized that I did not include instructions on how to generate the atomic orbital basis set in the demo. Now, in the updated demo, you can find the procedures for generating basis sets.

13yong commented 3 days ago

Thanks for bringing this up. I also realized that I did not include instructions on how to generate the atomic orbital basis set in the demo. Now, in the updated demo, you can find the procedures for generating basis sets.

Thank you for your reply! Now, I can run the demo easily. But when I use my own Sm element, SIESTA gives me an error as follows: SIESTA.zip If you have the time to take a look at it, that would be great, or some advice based on your experience would be great appreciated ! I'm looking for your reply. Best wishes.

Xiaoxun-Gong commented 2 minutes ago

I found this discussion on the siesta forum. Looks like they have exactly the same issue as yours. Hope this can solve your problem.