! Pwscf input file created with ciftopw.py ! Compound: V2Ni(TeO5)2 &control calculation = 'bands' prefix = 'V2NixTeO5x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0633148158429009 celldm(2) = 1.3291424282229309 celldm(3) = 1.3686745480703075 celldm(4) = 0.0932221086103749 celldm(5) = -0.3503708560618168 celldm(6) = -0.3088343989376844 nat = 15 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 -0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 -0.00000000 1.0 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