[QE-users] Fail to run an example given in QE tutorial 2022

wangzongyi at mail.ustc.edu.cn wangzongyi at mail.ustc.edu.cn
Fri Feb 23 08:51:03 CET 2024


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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