! Pwscf input file created with ciftopw.py ! Compound: Zr3Sb &control calculation = 'bands' prefix = 'Zr3Sb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.0847183264160343 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1109371177240100 celldm(5) = -0.1109371177240100 celldm(6) = -0.7781257645519793 nat = 16 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 212 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02500000 0.02500000 0.50000000 1.0 -0.05000000 0.05000000 0.50000000 1.0 -0.07500000 0.07500000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.15000000 0.15000000 0.50000000 1.0 -0.17500000 0.17500000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22500000 0.22500000 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27500000 0.27500000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32500000 0.32500000 0.50000000 1.0 -0.35000000 0.35000000 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42500000 0.42500000 0.50000000 1.0 -0.45000000 0.45000000 0.50000000 1.0 -0.47500000 0.47500000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48214286 0.48214286 0.48214286 1.0 -0.46428571 0.46428571 0.46428571 1.0 -0.44642857 0.44642857 0.44642857 1.0 -0.42857143 0.42857143 0.42857143 1.0 -0.41071429 0.41071429 0.41071429 1.0 -0.39285714 0.39285714 0.39285714 1.0 -0.37500000 0.37500000 0.37500000 1.0 -0.35714286 0.35714286 0.35714286 1.0 -0.33928571 0.33928571 0.33928571 1.0 -0.32142857 0.32142857 0.32142857 1.0 -0.30357143 0.30357143 0.30357143 1.0 -0.28571429 0.28571429 0.28571429 1.0 -0.26785714 0.26785714 0.26785714 1.0 -0.25000000 0.25000000 0.25000000 1.0 -0.23214286 0.23214286 0.23214286 1.0 -0.21428571 0.21428571 0.21428571 1.0 -0.19642857 0.19642857 0.19642857 1.0 -0.17857143 0.17857143 0.17857143 1.0 -0.16071429 0.16071429 0.16071429 1.0 -0.14285714 0.14285714 0.14285714 1.0 -0.12500000 0.12500000 0.12500000 1.0 -0.10714286 0.10714286 0.10714286 1.0 -0.08928571 0.08928571 0.08928571 1.0 -0.07142857 0.07142857 0.07142857 1.0 -0.05357143 0.05357143 0.05357143 1.0 -0.03571429 0.03571429 0.03571429 1.0 -0.01785714 0.01785714 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00892543 0.00892543 -0.00892543 1.0 0.01785085 0.01785085 -0.01785085 1.0 0.02677628 0.02677628 -0.02677628 1.0 0.03570170 0.03570170 -0.03570170 1.0 0.04462713 0.04462713 -0.04462713 1.0 0.05355256 0.05355256 -0.05355256 1.0 0.06247798 0.06247798 -0.06247798 1.0 0.07140341 0.07140341 -0.07140341 1.0 0.08032884 0.08032884 -0.08032884 1.0 0.08925426 0.08925426 -0.08925426 1.0 0.09817969 0.09817969 -0.09817969 1.0 0.10710511 0.10710511 -0.10710511 1.0 0.11603054 0.11603054 -0.11603054 1.0 0.12495597 0.12495597 -0.12495597 1.0 0.13388139 0.13388139 -0.13388139 1.0 0.14280682 0.14280682 -0.14280682 1.0 0.15173225 0.15173225 -0.15173225 1.0 0.16065767 0.16065767 -0.16065767 1.0 0.16958310 0.16958310 -0.16958310 1.0 0.17850852 0.17850852 -0.17850852 1.0 0.18743395 0.18743395 -0.18743395 1.0 0.19635938 0.19635938 -0.19635938 1.0 0.20528480 0.20528480 -0.20528480 1.0 0.21421023 0.21421023 -0.21421023 1.0 0.22313565 0.22313565 -0.22313565 1.0 0.23206108 0.23206108 -0.23206108 1.0 0.24098651 0.24098651 -0.24098651 1.0 0.24991193 0.24991193 -0.24991193 1.0 0.25883736 0.25883736 -0.25883736 1.0 0.26776279 0.26776279 -0.26776279 1.0 0.27668821 0.27668821 -0.27668821 1.0 0.28561364 0.28561364 -0.28561364 1.0 0.29453906 0.29453906 -0.29453906 1.0 0.30346449 0.30346449 -0.30346449 1.0 0.31238992 0.31238992 -0.31238992 1.0 0.31238992 0.31238992 -0.31238992 1.0 0.30941897 0.30941897 -0.28560944 1.0 0.30644802 0.30644802 -0.25882897 1.0 0.30347707 0.30347707 -0.23204850 1.0 0.30050612 0.30050612 -0.20526803 1.0 0.29753517 0.29753517 -0.17848756 1.0 0.29456423 0.29456423 -0.15170708 1.0 0.29159328 0.29159328 -0.12492661 1.0 0.28862233 0.28862233 -0.09814614 1.0 0.28565138 0.28565138 -0.07136567 1.0 0.28268043 0.28268043 -0.04458519 1.0 0.27970948 0.27970948 -0.01780472 1.0 0.27673854 0.27673854 0.00897575 1.0 0.27376759 0.27376759 0.03575622 1.0 0.27079664 0.27079664 0.06253669 1.0 0.26782569 0.26782569 0.08931717 1.0 0.26485474 0.26485474 0.11609764 1.0 0.26188379 0.26188379 0.14287811 1.0 0.25891285 0.25891285 0.16965858 1.0 0.25594190 0.25594190 0.19643906 1.0 0.25297095 0.25297095 0.22321953 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23214286 0.26785714 0.23214286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.19642857 0.30357143 0.19642857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.16071429 0.33928571 0.16071429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.12500000 0.37500000 0.12500000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.08928571 0.41071429 0.08928571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.05357143 0.44642857 0.05357143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.01785714 0.48214286 0.01785714 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01952437 0.51172563 0.01952437 1.0 -0.03904874 0.52345126 0.03904874 1.0 -0.05857311 0.53517689 0.05857311 1.0 -0.07809748 0.54690252 0.07809748 1.0 -0.09762185 0.55862815 0.09762185 1.0 -0.11714622 0.57035378 0.11714622 1.0 -0.13667059 0.58207941 0.13667059 1.0 -0.15619496 0.59380504 0.15619496 1.0 -0.17571933 0.60553067 0.17571933 1.0 -0.19524370 0.61725630 0.19524370 1.0 -0.21476807 0.62898193 0.21476807 1.0 -0.23429244 0.64070756 0.23429244 1.0 -0.25381681 0.65243319 0.25381681 1.0 -0.27334118 0.66415882 0.27334118 1.0 -0.29286555 0.67588445 0.29286555 1.0 -0.31238992 0.68761008 0.31238992 1.0 -0.31238992 0.68761008 0.31238992 1.0 -0.32132373 0.67867627 0.32132373 1.0 -0.33025754 0.66974246 0.33025754 1.0 -0.33919136 0.66080864 0.33919136 1.0 -0.34812517 0.65187483 0.34812517 1.0 -0.35705898 0.64294102 0.35705898 1.0 -0.36599280 0.63400720 0.36599280 1.0 -0.37492661 0.62507339 0.37492661 1.0 -0.38386042 0.61613958 0.38386042 1.0 -0.39279424 0.60720576 0.39279424 1.0 -0.40172805 0.59827195 0.40172805 1.0 -0.41066186 0.58933814 0.41066186 1.0 -0.41959568 0.58040432 0.41959568 1.0 -0.42852949 0.57147051 0.42852949 1.0 -0.43746331 0.56253669 0.43746331 1.0 -0.44639712 0.55360288 0.44639712 1.0 -0.45533093 0.54466907 0.45533093 1.0 -0.46426475 0.53573525 0.46426475 1.0 -0.47319856 0.52680144 0.47319856 1.0 -0.48213237 0.51786763 0.48213237 1.0 -0.49106619 0.50893381 0.49106619 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00892857 0.00892857 0.49107143 1.0 0.01785714 0.01785714 0.48214286 1.0 0.02678571 0.02678571 0.47321429 1.0 0.03571429 0.03571429 0.46428571 1.0 0.04464286 0.04464286 0.45535714 1.0 0.05357143 0.05357143 0.44642857 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08035714 0.08035714 0.41964286 1.0 0.08928571 0.08928571 0.41071429 1.0 0.09821429 0.09821429 0.40178571 1.0 0.10714286 0.10714286 0.39285714 1.0 0.11607143 0.11607143 0.38392857 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13392857 0.13392857 0.36607143 1.0 0.14285714 0.14285714 0.35714286 1.0 0.15178571 0.15178571 0.34821429 1.0 0.16071429 0.16071429 0.33928571 1.0 0.16964286 0.16964286 0.33035714 1.0 0.17857143 0.17857143 0.32142857 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19642857 0.19642857 0.30357143 1.0 0.20535714 0.20535714 0.29464286 1.0 0.21428571 0.21428571 0.28571429 1.0 0.22321429 0.22321429 0.27678571 1.0 0.23214286 0.23214286 0.26785714 1.0 0.24107143 0.24107143 0.25892857 1.0 0.25000000 0.25000000 0.25000000 1.0