[QE-users] fail in running Koopmans

[Nicola Marzari]

Dear Zongyi Wang - this below from Edward Linscott:

To resolve this issue, decrease the total number of nodes allocated to 
this job; 128 is excessive. (We plan to make the workflow deal more 
intelligently with cases such as these -- see e.g. 
https://github.com/epfl-theos/koopmans/issues/196)

You mighy want to ask any further questions about the koopmans code to 
the dedicated mailing list https://groups.google.com/g/koopmans-users - 
but of course it's welcome also here.

nicola



On 23/03/2024 08:29, wangzongyi via users wrote:
> Dear all
> Thank you for your help last time. I am trying to use Koopmans package 
> in QE7.2, however, I meet an error which I don't know how to deal with.
> The program shows error:
> 
>       Error in routine  fft_type_set (6):
>    there are processes with no planes. Use pencil decomposition (-pd .true.)
> 
> However, I don't konw where should I put this -pd .true. command.
> 
> My input file reads:
> 
> {
>      "workflow": {
>          "functional": "ki",
>          "base_functional": "lda",
>          "method": "dscf",
>          "mp_correction": false,
>          "init_orbitals": "mlwfs",
>          "alpha_guess": 0.077,
>          "orbital_groups": [0, 0, 0, 0, 1, 1, 1, 1],
>          "pseudo_library": "pseudo_dojo_standard",
>          "from_scratch": true
>      },
>      "atoms": {
>          "cell_parameters": {
>              "periodic": true,
>              "ibrav": 2,
>              "celldms": {"1": 10.2622}
>          },
>          "atomic_positions": {
>              "units": "crystal",
>              "positions": [["Si", 0.00, 0.00, 0.00],
>                            ["Si", 0.25, 0.25, 0.25]]
>          }
>      },
>      "kpoints": {
>          "grid": [2, 2, 2],
>          "offset": [0, 0, 0],
>          "path": "LGXKG"
>      },
>      "calculator_parameters": {
>          "ecutwfc": 20.0,
>          "pw": {
>              "system": {
>                  "nbnd": 20
>              }
>          },
>          "w90": {
>              "bands_plot": true,
>              "projections": [[{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm": 
> "sp3"}],
>                              [{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm": 
> "sp3"}]],
>                  "dis_froz_max": 10.6,
>                  "dis_win_max": 16.9
> },
>          "ui": {
>      "smooth_int_factor": 4
> }
>      },
>      "plotting": {
>          "Emin": -15,
>          "Emax": 10,
>          "degauss": 0.2
>      }
> }
> 
> and the file I sbatch my command is:
> 
> #!/bin/bash
> #SBATCH -p amd_512
> #SBATCH -N 1
> #SBATCH -n 128
> source /public3/soft/modules/module.sh
> module purge
> module load anaconda/2023.07-2-hxl
> source activate koopmans-env
> source ~/venvs/koopmans/bin/activate
> module load hdf5/1.10.4-parallel-icc18 libxc/4.3.4-icc18-lcc
> export PATH=/public3/home/scg9084/wzy/qe-7.2/install-ls/bin:$PATH
> export PATH=/public3/home/scg9084/wzy/qe-7.2-new/qe-install/bin:$PATH
> #export 
> LD_LIBRARY_PATH=/public3/home/scg9084/wzy/wzy/qe-7.2/libxc-6.2.2/install/lib:$LD_LIBRARY_PATH
> export PARA_PREFIX="srun"
> export PARA_POSTFIX="-n 128"
> koopmans si.json
> 
> Where should I add -pd .true.? Or am I supposed to change other places?
> Could you please help me? Thank you very much!
> 
> Zongyi Wang
> 
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact