This is the user forum of the DFT FLAPW code FLEUR.
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Terry
Posts: 25 | Last online: 11.18.2022
Date registered
05.07.2021
Sex
not specified
    • Terry has written a new post "How to run meta-GGA or hybrid?" 11.15.2022

      Hi folks

      Does anyone care to comment about accessing "higher rungs" with fleur?

      Ciao

    • Terry has written a new post "Low CPU utilisation" 01.14.2022

      Hi Gregor

      Thanks for the advice. I will explore those options.

      Ciao
      Terry

    • Terry has written a new post "Low CPU utilisation" 01.13.2022

      In out.xml we have:
      <basis nvd="23313" lmaxd="14" nlotot="0"/>

      I didn't specify any options for the diagonalisation when building. The configuration output tells me that SCALAPACK was found (via MKL), but nothing else that looks like diagonalisation. Is that the info you want?

    • Terry has written a new post "Low CPU utilisation" 01.12.2022

      Here's juDFT_times.json (from a slightly different geometry). Run with 32 MPI processes, each allocated 9 cores (9 OpenMP threads) on 28 core broadwell nodes. So up to three MPI processes per node, 11 nodes.

    • Terry has written a new post "Convergence of XPS core levels" 10.13.2021

      I would have expected that the H must be covalently bound to O2-, putting (OH)- into the surface. Viewing ZnO as purely ionic it's not immediately apparent to me how that would make a conductive surface.

      Nonetheless, I guess that is what I was missing was that even by my own argument the surface should be net charged.

    • Terry has written a new post "Convergence of XPS core levels" 10.13.2021

      As far as I can see, most of the info about what's happening on the ZnO surface comes from XPS

      The added H is me trying to work out sensible terminations.

    • Terry has written a new post "Convergence of XPS core levels" 10.12.2021

      Zitat von Gregor im Beitrag #4
      It may be that your observation has a physical origin and is not related to a problem of the calculation.

      I was afraid of that. As requested, the relevant chunk of out.xml is attached.

      Looking there, I also note that the band gap is very small, which I guess is consistent with unhelpful things happening on the surface.

    • Terry has written a new post "Convergence of XPS core levels" 10.12.2021

      Hi Gregor

      These are 2D film calculations on ZnO.

      I've attached two graphs and an input file. The graphs show the core levels for each O atom as a function of the z position. One is for ZnO slabs with attached H2O (some with a single surface decorated, some with both). The other is the problematic case with H atoms attached to surface oxygens. For the H2O case the lattice oxygen levels don't change much with position or thickness. For the surface OH they do. (I have many more of the latter slabs... I've just picked three to illustrate.) The input file is for one of the surface OH slabs, with the geometry quite close to being converged.

      Getting the density to converge is quite tricky for the thicker slabs. I need tens or hundreds of iterations with small alphas and straight mixing to get the Anderson mixing to be stable.

      Ciao
      Terry

    • Terry has written a new post "Geometry extraction?" 05.25.2021

      Zitat von JensB im Beitrag #4
      Therefore for a real trajectory, the struct-relax.xsf alone won't help you.

      But struct-relax.xsf has all the information needed to reproduce the geometry. You don't directly have symmetry, but I don't see why that's not enough for most purposes.

      I have my own tools to stitch such things together, with permutations & shifts if necessary. Fortran & awk are my hammers, so I suspect you don't want my code.

    • Terry has written a new post "Geometry extraction?" 05.22.2021

      Hi Gregor

      Fear not! I was using the term trajectory in the loosest way possible. struct-relax.xsf is good enough for my purposes, thanks.

    • Terry has written a new post "error with MPI parallelization" 05.14.2021

      Some guesses:

      If you have 5 cores and are trying to run 1 MPI process per core, ensure that the environment variable OMP_NUM_THREADS has the value 1.

      If you have 5 nodes each of six actual cores (12 virtual hyperthread cores) then ensure OMP_NUM_THREADS is 6.

      If you have 5 nodes each of 12 actual cores then it may be that mpirun is not distributing your processes correctly across nodes.

    • Terry has written a new post "differ error for ZnO slab" 05.13.2021

      For your steps 4 and 5, what changed? Why did step 5 not continue the stagnating behaviour of 4? (This is obviously related to the thread I started the other day, asking about restarts vs. long runs.)

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