Pablo, On 02/15/2016 05:17 PM, Pablo Villar Arribi wrote: > Any ideas on why this different behaviour between Wien2k and Quantum > Espresso? Could it be due to the intrinsic diferences between an > all-electron code and a pseudopotential code in terms of their Bloch > states, which are used as a starting point for Wannier90?
I think it is much more likely to be a problem in wplot [unfortunately for me :-)]. In particular, it sounds like you have a good projections, but something is going wrong in the plotting itself. Here are some suggestions: 1. By way of general advice, I suggest to start with a coarse r-mesh (e.g. 10×10×10 points) and a larger plot region than you think you need, to figure out the correct plotting window. You said you checked this, but it can really be tricky, what with different settings both in Wannier90 (translate_home_cell) and wplot2xsf (-noshift). Once you have that, you can scale up the precision. 2. All parts of the calculation (mainly, case.chk and case.vector) have to match. If, for some reason, you ran another lapw1 after wannier90, wplot will not work. Therefore, it sometimes helps simply to repeat the whole procedure (lapw1 && w2w && wannier90 && wplot), just to be sure that there is no inconsistency. 3. Did you check if the real-space representation of the WF is real (i.e., case.psink should be 0 or ±π up to numerical precision)? Because the xsf format does not accomodate complex numbers, wplot2xsf by default writes |w(r)|² sgn Re w(r). This could lead to “strange” isosurfaces if there is a phase. 4. If the above does not help and you just want your plots, it could be an option to simply use the ones from Quantum Espresso. In my view, real-space WFs are a qualitative rather than a quantitative tool (unless you are very careful …), therefore it could be okay to use the QE real-space WFs as a visualization for your Wien2k WFs, as long as H(R) and the band structure are “the same”. Obviously, this depends on what you want to do with them. 5. On the other hand, if you want to get it right with Wien2k (and possibly help me find a bug), the next thing I would try is a different version of wplot (I am assuming that you tried the one included in Wien2k 14.2). This is one part of the package that I changed quite a lot recently and invariably, bugs creep in. You could either try the newest version from GitHub (caveat: the format of case.inwplot changed) where some of those bugs are fixed; or the “old” one (0.97, available at http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/), which has a different set of bugs. 6. Relatedly, what crystal structure do you have? Wien2Wannier has had some problems with more “difficult” lattice types in the past. Good luck, Elias -- Elias Assmann Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves http://wien2wannier.github.io/ https://github.com/wien2wannier/wien2wannier/
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