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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