[QE-users] Fail in using bands.x

[wangzongyi at mail.ustc.edu.cn]

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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