[QE-users] fail in running Koopmans

[wangzongyi at mail.ustc.edu.cn]

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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