! Pwscf input file created with ciftopw.py ! Compound: AsN(OF3)2 &control calculation = 'bands' prefix = 'AsNxOF3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.2760603583178058 celldm(2) = 1.0000000000000000 celldm(3) = 2.3512297226698968 celldm(4) = 0.0010356175676580 celldm(5) = 0.0010356175676580 celldm(6) = -0.1306604925943628 nat = 10 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 371 0.00000000 0.00000000 0.00000000 1.0 0.00804035 0.00804035 0.00001958 1.0 0.01608071 0.01608071 0.00003916 1.0 0.02412106 0.02412106 0.00005873 1.0 0.03216141 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