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Chengcheng-Xiao / VASP2WAN90_v2_fix

An updated version of the VASP2WANNIER90v2 interface
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Does your patch works for VASP 6.12? #9

Closed peter308 closed 3 years ago

peter308 commented 3 years ago

Dear Mr. Xiao

May I consult you that does your patch can be applied to VASP 6.12 as well?

My current VASP is version 6.12, and I am also running into projection problems when SOC is included. I would like to know your comments on this regarding using VASP version 6.12. Can you help? Tks!

with regards, Peter

Chengcheng-Xiao commented 3 years ago

Hello there Peter,

No, this patch does not work with VASP v6.1.2 as it only works with v5.4.4. If you have access to version 6.1.2, chances are, you also have access to v6.2.1 in which the SOC bug should've been resolved!

shahid-sattar commented 3 years ago

Hi Chengcheng, thanks for the comment. Just want to clarify: wannier3.0 with vasp6.2.1 don't need to incorporate your patch. The issue is already resolved in vasp6.2, right?

Chengcheng-Xiao commented 3 years ago

Hi @shahid-sattar,

Just to be clear, VASP v6.2.1 did solve the SOC projection loop bug (see 🔗 this link) but they haven't implemented the .SPN file output which my patch provides. 😉

shahid-sattar commented 3 years ago

Hi, thanks again. So we should compile vasp6.2 with your patch as well?

Chengcheng-Xiao commented 3 years ago

I'm sorry @shahid-sattar but that's a negative.

My patch ONLY works with VASP v5.4.4.

peter308 commented 3 years ago

Dear Mr. Xiao

I am using VASP 6.1.2. I am trying to output the amn files, yet I consistently got this message "SETROTYLM: ERROR: X and Z are not orthogonal (enough):" My calculation involved SOC. Do you know does this happens due to the bug that your patch is aiming to solve? Or is it due to other reasons that are not due to the bug? Appreciate your help!

with regards, Peter

Chengcheng-Xiao commented 3 years ago

Hi, @peter308. No, my patch is not aimed at solving your problem. SETROTYLM is used to set the spherical harmonics to align with the coordinate system (zaxis:xaxis) of your choosing (for details, see chapter 3, subchapter 3.1 of the official Wannier90 user guide).

Alternatively, since I have limited experience with VASP v6.1.2 so that I'm not sure it doesn't have any bugs, I would suggest you give VASP v5.4.4+patch or VASP v6.2.1 a try.

Chengcheng-Xiao commented 3 years ago

Closed due to inactivity.