! Pwscf input file created with ciftopw.py ! Compound: NaScAs2O7 &control calculation = 'bands' prefix = 'NaScAs2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5353971656939560 celldm(2) = 1.0000000000000000 celldm(3) = 0.8640215405124128 celldm(4) = 0.1302935398945958 celldm(5) = 0.1302935398945958 celldm(6) = -0.2209604177705299 nat = 11 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 402.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.01077668 0.01077668 0.00121320 1.0 0.02155335 0.02155335 0.00242640 1.0 0.03233003 0.03233003 0.00363960 1.0 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