[QE-users] Fail in running koopmans

[wangzongyi at mail.ustc.edu.cn]

Dear all
  I am running the Koopmans example using QE7.2 but I am troubled with the error it shows:


KeyError: 'n_max_sc_steps is not a valid setting'


I don't know whether I had made any mistake in my input file or the file I sbatch my command to the cloud supercomputer
My ozone.json file is showed in the following lines:


{
  "workflow": {
    "functional": "ki",
    "method": "dscf",
    "init_orbitals": "kohn-sham",
    "from_scratch": true,
    "n_max_sc_steps": 1,
    "pseudo_library": "sg15"
  },
  "atoms": {
    "cell_parameters": {
      "vectors": [[8.1738, 0.0, 0.0],
                  [0.0, 6.0, 0.0],
                  [0.0, 0.0, 6.66]],
      "units": "angstrom",
      "periodic": false
    },
    "atomic_positions": {
      "units": "angstrom",
      "positions": [
        ["O", 4.0869, 3.0, 2.89],
        ["O", 5.1738, 3.0, 3.55],
        ["O", 3.0, 3.0, 3.55]
      ]
    }
  },
  "calculator_parameters": {
    "ecutwfc": 50.0,
    "ecutrho": 200.0,
    "nbnd": 10
  }
}


and the file I sbatch my command reads:


#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 128
source /public3/soft/modules/module.sh
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/qe-install/bin:$PATH
export PATH=/public3/home/scg9084/wzy/qe-7.2-new/koopmans/bin:$PATH
export PARA_PREFIX="srun"
export PARA_POSTFIX="-npool 128"
 koopmans ozone.json


I don't know why the program shows the error. Could you please help me?
Thank you very much!


Zongyi Wang

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