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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wortmann
Posts: 45 | Last online: 02.20.2024
Name
Daniel Wortmann
Date registered
04.04.2021
Sex
not specified
    • wortmann has written a new post "how to find out total energy and total magnetization" 02.20.2024

      Dear Yule,

      this info is written to the out/out.xml file. The total energy is given directly there. The magnetisation is more tricky and here it depends on what you actually are looking for. The "total" magnetisation can most directly be obtained from the output of the charges for both spins. There is also output for the magnetisation in the MT spheres and there you can get different projections.

      Hope this helps

      Daniel

    • wortmann has written a new post "Orbital decomposed DOS value 0" 06.29.2023

      Thanks a lot for this bug report and the corresponding issue. It should be fixed in the current development version.

      Hope this helps

      Daniel

    • wortmann has written a new post "Jij calculation for spiral structure" 03.30.2023

      Dear Sureshravi,

      unfortunately, we currently do not have an automatic way to extract the Jijs. Basically the problem you are facing is the mapping of the Energies of different configurations to the corresponding Jijs. Let me try to elaborate by considering a simple example:

      If you have a single atom per unit cell and you would consider a magnetic Heisenberg model with only a single nearest neighbour J, then you could determine this J by looking at the energy difference between a FM and an AFM state. If you would like to get more Jijs (not only NN) you could also consider the Heisenberg model in reciprocal space and look for the J(q). These can than be easily determined by a Force-Theorem calculation of E(q) by the spin-spiral dispersion mode of FLEUR. If however, you have more than a single atom per unit-cell, this is more tricky and requires different spin-spiral calculations with different atoms being fixed and spiraling. The FLEUR jij-mode is supposed to be used in this case. However, it will only produce the energies of the configurations and not directly the Jij. You would have to do a Fourier transform to find them by mapping the energies to your magnetic model.

      We are planing to also provide tools for these pre- and post-processing steps, but currently they are not available.

      Hope this helps.
      Daniel

    • wortmann has written a new post "scf error for a material in different space group " 10.18.2022

      With very high probability, your problem is a too small stackspace. FLEUR uses a significant amount of automatic variables that the compilers by default put on the stack. Hence, we need a large memory for this. Therefore, we propose to issue the command 'ulimit -s unlimited' before executing FLEUR. On Linux also a corresponding warning should be issued to the console in your setting.

      Hope this helps

      Daniel

    • wortmann has written a new post "scf error for a material in different space group " 10.17.2022

      I am sorry, but I can not reproduce the segfault. Could you:

      - send the output of "ulimit -s" on your compute node
      - run the code with "-debugtime" and past the last lines of output before the segfault.

      Daniel

    • wortmann has written a new post "scf error for a material in different space group " 10.16.2022

      Hi,

      Of course a segmentation fault is in most cases the sign of a bug. I would claim there is one exception: insufficient memory. To give more advice the following info would be helpful:

      - which Version of FLEUR are you using?
      - on which kind of machine? OS, compiler etc
      - is the stacksize set to "unlimited" in the shell?
      - are you using the inp.xml unmodified from inpgen or do you change anything?

      Hope this helps,
      Daniel

    • wortmann has written a new post "Cr input file not found" 09.29.2022

      You in addition have to update the image file. If you do not use the script, please issue the command `docker pull judft/future.noAiiDA`.

      Hope this helps

      Daniel

    • wortmann has written a new post "G-Fleur" 03.09.2022

      Thanks a lot for your interest in the G-FLEUR add on. Unfortunately, this code has not been maintained for several years and thus is not compatible with recent FLEUR versions. I hope I will find some time (sometime) to work on it again.

      Best regards

      Daniel

    • wortmann has written a new post "Magnetic field (b_field)" 01.05.2022

      Dear Dongwook,

      from what you describe (or I understand) your results should be fine. What is "missing" in our treatment of a Zeeman field is a contribution to the total energy. The total energy has basically two contributions. a) the sum of the eigenvalues and b) direct integrals over products of the charge densities and the potentials. As we include the Zeeman field in the potential only in a "post processing" step these (b) terms are not evaluated. But this is relevant for the total energy only, for example the magnetization - you are interested in- is evaluated from the eigenvectors which are calculated taking the Zeeman field into account. The missing term in the total energy does not change anything in the self-consistency. Actually, as long as the Zeeman field you add is constant in space also the missing M.B term can be evaluated "by hand" from the output ;-)

      Hope this helps
      Daniel

    • wortmann has written a new post "van der Waals correction in relaxation" 12.03.2021

      Dear Jiaqi,

      there exists a module implementing the approch by Guillermo Román-Pérez and José M. Soler(Phys. Rev. Lett. 103, 096102) into FLEUR. As far as I remember its status is the following:
      - Its in the source code (fleur_VDW.F90) but currently not called. So this module would have to be included (probably somewhere in the potential setup) again to be usable. I currently do not know anyone in our team with spare time to do this, but of course you are very welcome to look at it. If you plan to do so and need additional help, please open a corresponding gitlab issue.
      - It can be used to calculate a vdW contribution to the total energy and hence your idea of varying the spacing could be feasible.
      - It also can be used to calculate a contribution to the potential which could be included in the SCF cycle. However, I would believe that it should also lead to additional force contributions if used in a relaxation that are not implemented.

      Hope this helps
      Daniel

    • wortmann has written a new post "Question about Force theorem calculations + MPI parallelization" 11.15.2021

      There is obviously a bug in the IO for the MPI case. Could you please create an issue for this bug of iffgit.fz-juelich.de/fleur/fleur uploading the input and the details of how you run in parallel.
      Thanks a lot.

      Daniel

    • wortmann has written a new post "Fermi Surface Calculation" 11.11.2021

      I am sorry but I do not think that we have a publically available tool for this task. As a general comment you should create a banddos.hdf file with many k-points and then use a suitable visualization framework.

      Hope this helps

      Daniel

    • wortmann has written a new post "Tutorials/Examples input files" 11.09.2021

      As described here: https://www.flapw.de/MaX-5.1/tutorial_docker/ you have two options to access the tutorial with all files. a) use docker/podman and run the image we provide or b) download the tar-file with the html version of the tutorial. In both cases the input files are also provided.

      Hope this helps,

      Daniel

    • wortmann has written a new post "error with MPI parallelization" 11.08.2021

      The problem seems to be that the MPI Library does not handle the one-sided communication correctly. One could try to run fleur with the '-disable_progress_thread' option which hopefully fixes this. Otherwise you could try to use the parallel hdf5 library instead of keeping the data in memory by running with '-eig66 hdf5'.

      Perhaps it is also possible to persuade the MPI to allow RMA even over a "standard" (ethernet?) network. There might be installations options your system guru could known.

      Hope this helps,

      Daniel

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