[QE-users] Plotting a 3D band plot using Quantum Espresso

[Vasilios Passias]

Hello everyone.

I want to plot a 3D band structure, by which I mean I want to plot the
Energy vs (kx,ky), using Quantum Espresso.  I have the following band
calculation and band post-processing input files attached in this message.

Everything works fine when I run these two files.  As expected I get a file
for each band (302 in total).

After merging all of these files into a single
file, Na3Bi_100_nlayer3_vac8A.bands.dat, I try to run plotband.x with this
file there's an error: (STOP Error reading file header).  I believe that
this file does not have the right format to be used in plotband.x.

Is there a standard way to obtain a 3D plot band using these input files?
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&CONTROL
 calculation = 'bands',
 restart_mode = 'from_scratch',
 pseudo_dir = '/home/passias2/qe-6.3/pseudo/'
 verbosity = 'high',
/
&SYSTEM
 ibrav = 0,
 nat = 24,
 ntyp = 2,
 occupations = 'smearing',
 smearing = 'gaussian',
 degauss = 1.0d-4
 ecutwfc = 40.0,
 ecutrho = 160.0,
 nbnd = 302,
 noncolin = .true.
 lspinorb = .true.
/
&ELECTRONS
 conv_thr = 1.0d-8,
 mixing_beta = 0.1
/

ATOMIC_SPECIES
 Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
 Na 22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF

CELL_PARAMETERS angstrom
5.44800000000000 0.00000000000000 0.00000000000000
0.00000000000000 9.65500000000000 0.00000000000000
0.00000000000000 0.00000000000000 20.58161706618033

ATOMIC_POSITIONS angstrom
Na 0.0000000000 2.4137500000 4.0000000000
Na 0.0000000000 7.2412500000 4.0000000000
Na 2.7240000000 5.6288650000 5.5727021333
Na 0.0000000000 0.8013650000 7.1454042665
Na 0.0000000000 4.0261350000 7.1454042665
Na 2.7240000000 8.8536350000 5.5727021333
Bi 2.7240000000 2.4137500000 5.5727021333
Bi 0.0000000000 7.2412500000 7.1454042665
Na 2.7240000000 2.4137500000 8.7181063998
Na 2.7240000000 7.2412500000 8.7181063998
Na 0.0000000000 5.6288650000 10.2908085331
Na 2.7240000000 0.8013650000 11.8635106664
Na 2.7240000000 4.0261350000 11.8635106664
Na 0.0000000000 8.8536350000 10.2908085331
Bi 0.0000000000 2.4137500000 10.2908085331
Bi 2.7240000000 7.2412500000 11.8635106664
Na 0.0000000000 2.4137500000 13.4362127996
Na 0.0000000000 7.2412500000 13.4362127996
Na 2.7240000000 5.6288650000 15.0089149329
Na 0.0000000000 0.8013650000 16.5816170662
Na 0.0000000000 4.0261350000 16.5816170662
Na 2.7240000000 8.8536350000 15.0089149329
Bi 2.7240000000 2.4137500000 15.0089149329
Bi 0.0000000000 7.2412500000 16.5816170662

K_POINTS crystal_c
 4
  0.5 0.295368 0.0 10
  0.0 0.0 0.0 10
  0.66667 0.0 0.0 10
  0.0 0.0 0.0 10
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&BANDS
 prefix = 'pwscf'
 outdir = '.'
 plot_2d = .true.
 filband = 'Na3Bi_100_nlayer3_vac8A.bands.dat'
/