! Pwscf input file created with ciftopw.py ! Compound: Zr7P4 &control calculation = 'bands' prefix = 'Zr7P4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3227003831350252 celldm(2) = 1.0000000000000000 celldm(3) = 1.8173320994226683 celldm(4) = 0.2495479804019770 celldm(5) = 0.2495479804019770 celldm(6) = 0.9011712048653807 nat = 22 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-n-nc.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 329 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 0.09523810 0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16666667 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