Dear all
I am facing some trouble when trying to run an example given in QE tutorial
2022.
I am running exercise 0 of day1 by QE7.2. My input file is bands.in
&bands
prefix = 'si'
outdir = './out'
filband = 'si_bands_pbe'
lsym = .false.
/
and the file to sbatch my command writes
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 128
source /public3/soft/modules/module.sh
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
srun -n 128 bands.x <bands.in >bands.out
the bands.out file reads
Program BANDS v.7.2 starts on 23Feb2024 at 15:19: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 128 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 128
495897 MiB available memory on the printing compute node when the
environment starts
Reading xml data from directory:
./out/si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
I haven't find out the rest part of the file it showed in the tutorial video!
The tutorial course shows there should be a output file named si_bands_pbe.gnu
, however, I can't find out this file either.
What happened? Could you please help me?
Thank you very much!
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