Dear all
Thank you for your help last time.
I am trying to run the example given in QE tutorial 2022 by using QE7.2, but I
meet some problem.
My input file is:
&bands
prefix = 'si'
outdir = 'out/'
filband = 'bands.dat'
lsym = .false.
/
and the file I sbatch task to the cloud supercomputing system reads:
#!/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-new/qe-install-1/bin:$PATH
srun -n 128 bands.x -pd .true. < 03_bandsx.in > 03.bands.out
but the program shows error:
Error in routine diropn (3):
wrong record length
When I delete -pd .true. in the last line of the sbatch file, the program shows
Program BANDS v.7.2 starts on 29Feb2024 at 22:48:56
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
492295 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
the program just ended here, there must be something missed.
I don't know what happened. Could you please help me?
Thank you very much!
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