! Pwscf input file created with ciftopw.py ! Compound: MnAsH2O5 &control calculation = 'bands' prefix = 'MnAsH2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9398056641432646 celldm(2) = 1.0000000000000000 celldm(3) = 1.4193374418145022 celldm(4) = 0.2519417200808691 celldm(5) = 0.2519417200808691 celldm(6) = -0.1065743050793266 nat = 18 ntyp = 4 ecutwfc = 80.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01062583 0.01062583 0.00310125 1.0 0.02125166 0.02125166 0.00620251 1.0 0.03187750 0.03187750 0.00930376 1.0 0.04250333 0.04250333 0.01240502 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