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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