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Terry
Posts: 13 | Last online: 09.07.2021
Date registered
05.07.2021
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not specified
    • 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.)

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

      Great. Following a slightly more aggressive approach I'm at about 15 after 25 steps of straight mixing α=0.001 and 25 steps at straight mixing α=0.005. I'm continuing. Thanks again.

    • Terry has written a new post "differ error for ZnO slab" 05.12.2021

      Thank you for that excellent description of what the problem may be and strategies to explore.

      (Relying on experience here is problematic... I'm new to FLAPW having come from doing lots of 3D PAW and molecular ab initio calcs. That makes the support you give in this forum particularly useful. )

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