[WIP] Nexus Wannier90 Interface #5385
Conversation
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Thanks for putting this up Kayahan. Note that -- if you can -- it is better to break these up into many smaller PRs. It will be easier to review them and make any needed updates. |
I grabbed the input files from the wannier90 tutorials. Wannier90 has a lot of input parameters, I wanted to make sure that the nexus code can accurately cover everything in their tutorials. I can reduce the number of tests if you think that they are excessive, they could definitely be reduced to cover unique tags in the input or I could make single new file which include all of these possibilities and delete all the examples here. |
I can easily limit this PR to Wannier90 and its QE interface and push the WannierTools related PR separately later.
Did you have even more fine grained PRs in mind? Any suggestion is appreciated. |
No. What you suggest would be good for the new code. Remove the [WIP] and make a comment when you are done with updates to this current PR and we can get it merged. |
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Anything more here? This is a very beneficial feature to have working. |
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Fair question: We are waiting on updates from @kayahans (who has been plenty busy with other things). This PR needs the Wannier90 files removed to avoid license conflicts. We will also not merge a PR marked as WIP. |
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I can spend more time on this in the coming weeks, my intention was to make a complete workflow including wannier90 and wanniertools. @jtkrogel Is there any specific utility or a type of workflow you want to use with wannier90? I had better split this PR into smaller components anyway. I can try to get partially working update covering those areas you might be interested in. |
I wanted to share the progress on this in case somebody else is also working on it so that the effort is not duplicated.
Here is the list of items that I plan to implement, some of which are already advanced significantly. I appreciate any suggestions. My plan is to use a workflow from QE to Wannier related codes. VASP could also be used in the same context, but I don't plan to use it. Automated Wannierization scheme (SCDM) is buggy in VASP with ISPIN=2 ver. < 6.5.0 (https://www.vasp.at/wiki/index.php/Known_issues). I don't know any collaborators who have access to ver. >6.5.0.