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.
Search options
  • Non-symmetric thin-film setupDateTue May 31, 2022 4:36 am
    Topic by Mohammad. Forum: Other problems

    Dear Fleur Community,

    For a thin film setup, the list of atoms should be arranged such that the film is centered around the (x,y,0) plane. But for the below condition, it is impossible to put z=0 for magnetic ions:
    #-------lattice vectors-------------
    3.335691 0.000000 0.000000
    -0.035785 3.814516 0.000000
    0.000000 0.000000 31.597437
    #-------Positions-------------------
    atom1 0.750000 0.750000 0.416122
    atom1 0.250000 0.250000 0.583878
    atom2 0.250000 0.250000 0.488096
    atom2 0.750000 0.750000 0.511904
    magnetic-atom 0.250000 0.750000 0.470494
    magnetic-atom 0.750000 0.250000 0.529506
    Could you please tell me how one can solve the problem for this geometry?

    Best, Mohammad

  • Optimum MPI runDateThu Feb 10, 2022 1:36 pm
    Forum post by Mohammad. Topic: Optimum MPI run

    Many thanks for your response. 20 atoms I would say.

  • Optimum MPI runDateThu Feb 10, 2022 12:17 pm
    Topic by Mohammad. Forum: Problems while running...

    Dear all,

    I know how to run the code and so on. But I have a practical question. Could you please tell me what is the optimum way to run 21 kpts? Suppose one can consider 16 cores per node.
    Considering one node with 16 cores is the optimum way or there is another alternative?
    the kpt mesh is 6*7*1.

    Best,

  • MPI_AbortDateThu Oct 28, 2021 3:09 am
    Topic by Mohammad. Forum: Other problems

    Dear all,

    I tried to run /local/th1/DFT/fleur_MPI_MaXR5_th1 on a node of the th1 partitions and got a Segmentation Fault and an MPI_Abort. The node log does not show any out-of-memory errors for this run. This is the Slurm error log:

    I/O warning : failed to load external entity "relax.xml"
    Signal 11 detected on PE: 9
    This might be due to either:
    - A bug
    - Your job running out of memory
    - Your job got killed externally (e.g. no cpu-time left)
    - ....
    Please check and report if you believe you found a bug
    Abort(0) on node 9 (rank 9 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 9
    Signal 11 detected on PE: 6
    This might be due to either:
    - A bug
    - Your job running out of memory
    - Your job got killed externally (e.g. no cpu-time left)
    - ....
    Please check and report if you believe you found a bug
    Abort(0) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 6
    Signal 11 detected on PE: 7
    This might be due to either:
    - A bug
    - Your job running out of memory
    - Your job got killed externally (e.g. no cpu-time left)
    - ....
    Please check and report if you believe you found a bug
    Abort(0) on node 7 (rank 7 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 7
    Signal 11 detected on PE: 8
    This might be due to either:
    - A bug
    - Your job running out of memory
    - Your job got killed externally (e.g. no cpu-time left)
    - ....
    Please check and report if you believe you found a bug
    Abort(0) on node 8 (rank 8 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 8
    Signal 11 detected on PE: 10
    This might be due to either:
    - A bug
    - Your job running out of memory
    - Your job got killed externally (e.g. no cpu-time left)
    - ....
    Please check and report if you believe you found a bug
    Abort(0) on node 10 (rank 10 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 10
    Signal 11 detected on PE: 11
    This might be due to either:
    - A bug
    - Your job running out of memory
    - Your job got killed externally (e.g. no cpu-time left)
    - ....
    Please check and report if you believe you found a bug
    Abort(0) on node 11 (rank 11 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 11
    Signal
    Signal
    Signal
    Signal
    Signal
    Signal
    slurmstepd: error: *** STEP 3218157.0 ON iffcluster0702 CANCELLED AT 2021-10-27T10:26:05 ***
    srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
    srun: error: iffcluster0702: task 7: Killed
    srun: error: iffcluster0702: tasks 1-2,4,6,10-11: Killed
    srun: error: iffcluster0702: tasks 0,3,5,8-9: Killed

    For the primitive cell (22 atoms), it works pretty well. But for the supercell (88 atoms) has such this error.
    Could you please tell me how can I solve this error?

    Best,
    Mohammad

  • Missing time-reversal symmetry in soc calculationDateSun Sep 19, 2021 9:50 am
    Topic by Mohammad. Forum: Magnetism, Non-colline...

    Dear all,

    I am started to calculate SOC for a thin film with a collinear magnetic configuration. Without SOC, I could converge the ground state in GGA+U. When I turn on the SOC flag, I receive the following error:

    Error message: k-point set is not compatible to missing time-reversal symmetry in calculation.
    Error occurred in subroutine: gen_bz
    Error from PE:0/1

    Could you please tell me how can I solve this error?

    Best

Content created by Mohammad
posts: 9


Xobor Einfach ein eigenes Xobor Forum erstellen
Datenschutz