[QE-users] Wired Results of band structure plotting

[Kenan Song]

Dear All,

I could finish the band calculation successfully and obtain the band.dat
file, which is shown below, and it looks fine to me.

 &plot nbnd= 328, nks=   301 /
            0.750148  0.721602  0.203942
  -79.712  -79.712  -79.712  -79.705  -79.705  -79.705  -79.704  -79.704
-79.703  -79.502
  -79.502  -79.502  -79.495  -79.495  -79.495  -79.494  -79.494  -79.493
-44.235  -44.235
  -44.235  -44.225  -44.225  -44.225  -44.202  -44.201  -44.201  -44.121
-44.121  -44.120
  -44.113  -44.113  -44.113  -44.095  -44.095  -44.095  -42.491  -42.491
-42.491  -42.484
  -42.484  -42.484  -42.458  -42.458  -42.458  -42.386  -42.386  -42.386
-42.382  -42.382
......

Then, I use the following file (drawband.in) to extract the band structure.

band.dat
-1.0 1.0
band.xmgr
band.ps
15.2054
1.0 15.2054

Here is the script I used for plotting band structure.

#!/bin/bash
#SBATCH --partition=workq
#SBATCH --job-name="espresso"
#SBATCH --nodes=1
#SBATCH --time=24:00:00
#SBATCH --exclusive
#SBATCH --err=std.err
#SBATCH --output=std.out
#----------------------------------------------------------#
#export ESPRESSO_USE="" # This is the default
#export ESPRESSO_USE=_scalapack # This is the scalapack version
module load espresso/6.5
export OMP_NUM_THREADS=1
#----------------------------------------------------------#
echo "The job "${SLURM_JOB_ID}" is running on "${SLURM_JOB_NODELIST}
#----------------------------------------------------------#
srun --ntasks=1 --hint=nomultithread --ntasks-per-node=32
--ntasks-per-socket=16 --ntasks-per-core=1 --mem-bind=v,local
${ESPRESSO_HOME}/bin/plotband.x < drawband.in > drawband.out
rm -r pr.*

After I run the script, I obtain three .xmgr files. (band.xmgr.1.1,
band.xmgr.2.1 and band.xmgr.3.1). I suppose there should be only one .xmgr
file generated after I run plotband.x code. Why are there three .xmgr files
generated? I plot all data in these three files and the band structure
looks wrong as well.

Would anyone please give me some suggestions on the solution? Thank you
very much.

Kind regards,

Kieran

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