! Pwscf input file created with ciftopw.py ! Compound: As3(HO2)5 &control calculation = 'bands' prefix = 'As3xHO2x5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8250203686299997 celldm(2) = 1.2205567451820127 celldm(3) = 1.5567451820128480 celldm(4) = -0.1684893795650024 celldm(5) = -0.1391731009600654 celldm(6) = -0.1702094991660323 nat = 18 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 0.00000000 1.0 0.00000000 -0.44827586 0.00000000 1.0 0.00000000 -0.43103448 0.00000000 1.0 0.00000000 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