[QE-users] plotband.x error

[venky ch]

Dear QE users,

I forgot to send the input files which I have used for this process. Kindly
let me know how I can run the plotbandx to generate the weighted orbital
band structure data in order to plot them using external software like
origin.

=========  nscf =======

 &control
    calculation = 'nscf'
    restart_mode='from_scratch'
    !restart_mode='restart'
    prefix='MoS2_mono'
    tprnfor = .true.
    tstress = .true.
    outdir = './out/'
    verbosity='high'
    max_seconds = 3400
    pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'
 /

 &system
  ibrav = 0
  celldm(1) = 6.02883
  nat = 3
  ntyp = 2
    ecutwfc = 50,
    ecutrho = 500,
    occupations = 'tetrahedra'
  vdw_corr = 'grimme-d2'
    assume_isolated = '2D'
 /

 &electrons
    mixing_beta = 0.5,
    conv_thr =  1.0d-6,
 /
&ions
    ion_dynamics = 'bfgs'
/

&cell
    cell_dynamics = 'bfgs'
    cell_dofree = '2Dxy'
/

 CELL_PARAMETERS {alat}
   0.980073848  -0.000000000   0.000000000
  -0.490036924   0.848768850   0.000000000
   0.000000000   0.000000000   9.327594097

 ATOMIC_SPECIES
  Mo   95.96000  Mo.pz-spn-rrkjus_psl.0.2.UPF
  S   32.06750   S.pz-n-rrkjus_psl.0.1.UPF

 ATOMIC_POSITIONS (crystal)
Mo            0.6666666667        0.3333333333        0.3750000000
S             0.3333333333        0.6666666667        0.4273124395
S             0.3333333333        0.6666666667        0.3226875605

 K_POINTS {automatic}
   30 30 1 0 0 0
======================

============ band ========
 &control
    calculation = 'bands'
    restart_mode='from_scratch'
    prefix='MoS2_mono'
    tprnfor = .true.
    tstress = .true.
    verbosity='high'
    outdir = './out/'
    max_seconds = 3400
    pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'
 /

 &system
  ibrav = 0
  celldm(1) = 6.02883
  nat = 3
  ntyp = 2
    ecutwfc = 50,
    ecutrho = 500,
   !occupations = 'tetrahedra'
  vdw_corr = 'grimme-d2'
    assume_isolated = '2D'
 /

 &electrons
    mixing_beta = 0.5,
    conv_thr =  1.0d-6,
 /
&ions
    ion_dynamics = 'bfgs'
/

&cell
    cell_dynamics = 'bfgs'
    cell_dofree = '2Dxy'
/

 CELL_PARAMETERS {alat}
   0.980073848  -0.000000000   0.000000000
  -0.490036924   0.848768850   0.000000000
   0.000000000   0.000000000   9.327594097

 ATOMIC_SPECIES
  Mo   95.96000  Mo.pz-spn-rrkjus_psl.0.2.UPF
  S   32.06750   S.pz-n-rrkjus_psl.0.1.UPF

 ATOMIC_POSITIONS (crystal)
Mo            0.6666666667        0.3333333333        0.3750000000
S             0.3333333333        0.6666666667        0.4273124395
S             0.3333333333        0.6666666667        0.3226875605

 K_POINTS crystal_b
8
0.0000000000 0.0000000000 0.0000000000 50
0.5000000000 0.0000000000 0.0000000000 50
0.3333333333 0.3333333333 0.0000000000 50
0.0000000000 0.0000000000 0.0000000000 50
0.0000000000 0.0000000000 0.5000000000 50
0.5000000000 0.0000000000 0.5000000000 50
0.3333333333 0.3333333333 0.5000000000 50
0.0000000000 0.0000000000 0.0000000000 50
===============

=========== bandx ========
 &BANDS
    outdir = './out/'
    prefix='MoS2_mono'
    filband="bandx.dat"
 /
================

========== plotbandx=====
bandx.dat
-15,3
plotbands1.xmgr
plotbands1.ps
-5.0225
1.0,0
===========

Thanks

with regrads
venkatesh

On Tue, Sep 14, 2021 at 2:38 AM venky ch <chvenkateshphy at gmail.com> wrote:

> Dear QE users,
>
> I am using QE6.5 to generate the band structure of monolayer MoS2.  I have
> done all the calculations in order to generate the band structure as
> given below.
>
> 1. optimization  (pw.x)
> 2. scf calculation (pw.x)
> 3. nscf with high k-mesh (pw.x)
> 4.bands (bands.x) has run using the command, for example as given below
>
> aprun -j 1 -n 96 -N 24  bands.x   -npool 4 -input  band.in > band.out
>
> This generates the "bandx.dat" file which contains the band energies for
> different k-points
>
> But when I run the "plotband.x" (at the terminal) , while reading the
> above  "bandx.dat" file, it gives an error as given below.
>
> ============
>
> (base) isuch at login1:~/qesim/cv2113/cv211301/band3> plotband.x
>      Input file > bandx.dat
> Reading   13 bands at    351 k-points
>
> Program received signal SIGILL: Illegal instruction.
>
> Backtrace for this error:
> #0  0x2b237b74259f in ???
> #1  0x403436 in plotband
>         at
> /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:208
> #2  0x4021fc in main
>         at
> /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:23
> Illegal instruction (core dumped)
> (base) isuch at login1:~/qesim/cv2113/cv211301/band3>
>
> ============
>
> I have attached the bandx.dat file for your reference. Kindly let me know
> how I can resolve this error.
>
> thanks
>
> with regards,
> venkatesh
> IAP department
> IISc, Bangalore
>
>
>
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