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?
&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
&BANDS prefix = 'pwscf' outdir = '.' plot_2d = .true. filband = 'Na3Bi_100_nlayer3_vac8A.bands.dat' /
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