This is the user forum of the DFT FLAPW code FLEUR.
It is meant to be used as a place to asks questions to other users and the developers, to provide feedback and suggestions.
The documentation of the code can be found at the FLEUR homepage.
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Gregor
Posts: 194 | Last online: 02.08.2025
Date registered
04.07.2021
Sex
not specified
    • Gregor has written a new post "aiida-fleur Calculating an equation of state" 01.28.2025

      Dear Roger,

      The outputs that you show actually indicate that the Fleur Calculation failed. You can see that in the line

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      &#9474; &#9492;&#9472;&#9472; FleurCalculation<333> Finished [302]
       
       


      If you see there a Finished with a nonzero number that indicates an error. You also see nonzero numbers for processes that are at a higher point in the hierarchy, but those are a consequence of what you see here.

      You should have a look at exactly this failed Fleur calculation to se what is going on. I think, you can do that with

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      verdi calcjob gotocomputer 333
       
       



      The 333 is the "PK" also mentioned in the line that reports this error. With that command you get to the directory in which the calculation actually took place and you will see some files there that give you more insights into the error.

      Of course, if some calculations of a workflow fail, the whole workflow fails, because in the final stages of the workflow some data is not available.

    • Gregor has written a new post "problems with solving dirac equation" 01.08.2025

      Before I test anything, could you try ro run this calculation from the beginning (with the starting density) with the Kerker preconditioner? This is done by setting in the scfLoop tag "precondParam" to 0.8.

      The idea here is that you might suffer from charge sloshing, because you have a rather thick film. The Kerker preconditioner suppresses this. Alternatively you could also perform some scf iterations with straight mixing and a very small mixing parameter alpha of maybe 0.003 in the beginning until the situation is more stable.

    • Gregor has written a new post "problems with solving dirac equation" 12.26.2024

      This error message is rather generic. It just indicates that the potential is somehow damaged. Most often this is due to some problem in the calculation setup. You mentioned, however, a slab. Is this a repeated slab calculation? If so, and if you also use a GGA functional, there might be a problem with very small density values in the interstitial region. In that case I would suggest to try out the newest development version of FLEUR.

    • Gregor has written a new post "Problems about exerting electric field on bulk" 12.10.2024

      I shortly discussed this with one of the authors of that paper. To me it sounded like their approach relies on some postprocessing code that is not openly available. I suggest that you get into direct contact with them.

    • Gregor has written a new post "Wannier inpgen" 11.15.2024

      "inpgen2" nowadays is just "inpgen".

    • Gregor has written a new post "scf calculation taking a lot of time, more than half an hour" 10.31.2024

      There are two things I have to mention here.

      1. Different DFT codes are adapted to different types of calculations. In FLEUR the calculation runtime scales cubically with the unit cell volume. That is the same as for all other LAPW, PW, or PAW codes. These codes are adapted to periodic solids, not for single molecules as DFT codes with atomic orbitals basis sets. Of course, you can nevertheless perform calculations on molecules, but the runtime will be significantly longer. You might speed up things in FLEUR for such calculations little bit if you (1) describe the molecule in a film unit cell, because this lifts the periodicity in z direction and (2) employ the ChASE library for the diagonalisation of the eigenvalue problem. ChASE is especially performand if the number of needed eigenvalues is very small in comparison to the number of basis functions.

      2. According to your input you describe a different system than you what you want. You have to specify the atoms by their atomic number, not by their atomic mass.

      I hope this helps.

    • Gregor has written a new post "Film calculation with oblique lattice" 10.30.2024

      Just add another line like

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      &kpt nkpt=100 path='gamma=0,0,0;x=0.5,0.5,0.5' /
       
       


      to your inpgen input to define another k-point set that is a path. If that is available the input generator will not try to generate a default path. If you add such a line you essentially define 2 kpoint sets in your inpgen input.

      Of course, the naming of special points I chose in that path is random and not related to reality.

    • Gregor has written a new post "Film calculation with oblique lattice" 10.29.2024

      I suggest to directly supply the Bravais matrix to the input generator. Maybe that error message is always present for monoclinic lattices.

    • Gregor has written a new post "Add extra electron" 10.11.2024

      Dear Mohammad,

      This is not so simple. Every unit cell you describe with FLEUR is periodically repeated. This implies that a finite overall charge of a unit cell translates into an infinite charge for the whole crystal and thus the Coulomb energy diverges. But you can employ certain tricks to perform such calculation nevertheless. These are, however, not accessible via our input and thus you have to modify the code itself. Gustav will get in contact with you to explain to you what options there actually are.

    • Gregor has written a new post "Changing electron configuration" 09.21.2024

      You don't have to copy anything. Assuming that your Si inpgen input is provided in a file inpSi.txt, you just have to invoke the input generator with:

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      inpgen -profile oxides_validation -f inpSi.txt
       
       


      I tested this just minutes ago with the newest MaX 7.2 release of FLEUR.

    • Gregor has created the topic "2024 Fleur hands-on tutorial". 08.21.2024

    • Gregor has written a new post "Recommended HDF5 version" 08.21.2024

      Dear soumyajyotih,

      For me all versions of the HDF5 library work. If you have problems with one, just use another. We have more experience with version 1.12 than with version 1.14.

    • Gregor has written a new post "Error message: nmop wrong" 08.14.2024

      Dear Terry,

      This is a problem with our k-point set generator. I assume that you want to perform the calculation at the Gamma point only. If so, you can overcome the issue by changing the last line of your inpgen input to

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      &kpt div1=1 div2=1 div3=1 gamma=T /
       
       



      Let me also add that FLEUR might not be the perfect choice for calculating properties of molecules. FLEUR is a code for crystals, thin films, and for surfaces of crystals. Calculations on single molecules in large boxes are computationally extraordinarily expensive with it. A more natural choice for such systems would be the Siesta code.
      If you nevertheless want to perform these calculations with FLEUR, you probably need several nodes of a compute cluster and it might also be a good idea to link FLEUR to the ChASE eigensolver and try that one out (maybe via linking to ELSI), though I am unsure whether calculations over multiple compute nodes can be performed with that code path at the moment. The ChASE eigensolver has strengths when the number of eigenfunctions you want to calculate is very small in comparison to the number of basis functions. Single atoms or molecules in a large box are a prototype example for this.

    • Gregor has written a new post "Error message: nmop wrong" 08.09.2024

      Could you attach the inpgen input? At the moment I have not yet a clear understanding on what is going on there. We have performed calculations on larger unit cells, so that is not in general a problem, though I understand that it is pretty large.

    • What do you actually want to do with the Wannier functions? If you only want to interpolate the band structure, you don't need an eig.hdf file. The file is needed if you need to keep the phases of wave functions fixed over multiple FLEUR runs with different Wannier jobs.

      Also: I think we are missing some documentation on the use of hybrid functionals with FLEUR. Do you know everything you have to do in this context?

    • Gregor has written a new post ".bxsf file" 03.28.2024

      You mean, you want to use the self-consistent density from FLEUR and use it for a single-shot calculation to obtain some property with QE? That is not possible because of many reasons. First, on the technical side the storage of the density for the different codes uses different formats. Next, a density you obtain from and use in pseudopotential calculations, like in QE, differs strongly from an all-electron density, as you have with FLEUR. For example because of the presence or absence of core electrons in the calculations.

      If you want to use multiple codes, common approaches might be to do a structural optimization with one code and another part of the calculation with another. For example, you might want to perform a structural optimization with QE and then investigate some magnetic property, for example some spin-spiral dispersion with FLEUR. Different codes have different feature sets and strengths. By combining them you could get the best of different worlds. Such approaches would use self-consistent densities for each code separately. You might also perform the same calculations with different codes, just to check the agreement of the results, maybe just for a subset of very important calculations.

      With respect to an xsf->bxsf conversion, that was just a guess from me. If you can't find something like that, it probably doesn't exist. Maybe you can write a converter on your own. At least the xsf file format is rather simple. I don't know how the bxsf file format looks like.

      In general: If we write out xsf density files for plotting, they are really just for plotting. They don't have the resolution in the vicinity of each atom, that would be needed to perform some serious calculation with it.

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