! Pwscf input file created with ciftopw.py ! Compound: Ni2As2O7 &control calculation = 'bands' prefix = 'Ni2As2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1334840107008688 celldm(2) = 1.0000000000000000 celldm(3) = 0.8846210409522615 celldm(4) = 0.1391257142888835 celldm(5) = 0.1391257142888835 celldm(6) = -0.2564912895984427 nat = 11 ntyp = 3 ecutwfc = 47.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01020342 0.01020342 0.00125577 1.0 0.02040685 0.02040685 0.00251154 1.0 0.03061027 0.03061027 0.00376731 1.0 0.04081369 0.04081369 0.00502309 1.0 0.05101712 0.05101712 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