This is the user forum of the DFT FLAPW code FLEUR.
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The documentation of the code can be found at the FLEUR homepage.
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kirill
Posts: 9 | Last online: 10.19.2021
Date registered
09.05.2021
Sex
not specified
    • kirill has written a new post "k-point path" 10.17.2021

      Dear Daniel and Gregor,

      If I put the Bravais lattice vectors as rows in the Bravais_Matrix (as it is printed out), then will the G-vectors be the columns of 2*pi*inverse(Bravais_Matrix)? Maybe you could point out the place in the code where the Cartesian components of the k-points are calculated?

      Neither I nor our cluster support specialist were able to get a working version of the code with HDF support, so I don't have the banddos.hdf file.

      Thanks,
      Kirill

    • kirill has written a new post "Magnetic field (b_field)" 10.11.2021

      Hi Daniel and Gregor,

      I hate to say it, but this last update has made things worse, as you can see in the attached figure. Do you have a test case where it works correctly? I can send you mine if it may be helpful.

      Best regards,
      Kirill
      [[File:b_field_1011.PNG|right|auto]]

    • kirill has written a new post "Magnetic field (b_field)" 10.06.2021

      Hi Daniel,

      It's much better but not quite there yet unless I've screwed something up. The Zeeman splitting is almost but not quite constant, and its magnitude is not quite right either (should be 0.02*27.2=0.544 eV but the average is more like 0.48). See the picture.

      Thanks,
      Kirill

      [[File:b_field.PNG|none|auto]]

    • kirill has written a new post "Magnetic field (b_field)" 10.05.2021

      Dear Daniel,

      I have cloned and compiled the develop branch, but it didn't make any difference to the band plot. I do see the difference in vgen/b_field.F90 including vTot%pw(:,1)=vTot%pw(:,1)-field%b_field/2.*stars%ustep, suggesting that the changes did get included in the branch that I compiled. So there still appears to be a problem with this update.

      And yes, of course the exchange enhancement is generally k-dependent (especially in a system that contains different atoms), but not in a one-shot calculation starting with the nonmagnetic state which should have no exchange enhancement at all.

      Thanks,
      Kirill

    • kirill has written a new post "Magnetic field (b_field)" 10.04.2021

      Dear Daniel,

      Sorry for the confusion. I am showing E_down-E_up for four bands as a function of the k-vector along a line in the BZ for a small value of the B-field (b_field="0.02"). It's not as a function of the B-field.

      The system is nonmagnetic - it's an Al/As/In zincblende structure with a monolayer of each and a vacuum layer separating Al and In. It's taken purely for test purposes.

      It doesn't matter much whether the calculation is one-shot or self-consistent. I don't remember how I did the plot that I posted, but I get a very similar plot if I do the following: (1) self-consistent calculation with no SOC which results in a nonmagnetic state; (2) add an entry with b_field to calculationSetup and immediately run FLEUR with band="T". I believe this is supposed to add a Zeeman term to the existing nonmagnetic Hamiltonian and result in spin-up and down bands shifted with respect to each other by exactly the Zeeman splitting. Instead I'm getting splitting that is strongly k-dependent (as seen in the figure).

      Thank you,
      Kirill

    • kirill has written a new post "Tetrahedron integration" 09.17.2021

      Thank you, Henning. I couldn't find any documentation or examples of the new "tetra" mode - I hope you can help me with this. Do I generate the grid and weights like this?

      inpgen -inp.xml -kpt somename#tetra@gamma@grid=12,12,12

      It's not clear how to combine the tags like "tetra" and "gamma", although the above seems to work. (?)

      Then I should deploy the mesh as follows, right?

      <bzIntegration valenceElectrons="62.00000000" mode="tetra" fermiSmearingEnergy=".00100000">
      <kPointListSelection listName="somename"/>
      </bzIntegration>

      and this should work in both self-consistent and forceTheorem modes?

      Thanks,
      Kirill

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