! Pwscf input file created with ciftopw.py ! Compound: ZnH2SeO5 &control calculation = 'bands' prefix = 'ZnH2SeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0778809717423883 celldm(2) = 1.0000000000000000 celldm(3) = 1.4302826114286058 celldm(4) = 0.2952631590532969 celldm(5) = 0.2952631590532969 celldm(6) = -0.1214930733587823 nat = 18 ntyp = 4 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01061510 0.01061510 0.00448286 1.0 0.02123020 0.02123020 0.00896572 1.0 0.03184530 0.03184530 0.01344858 1.0 0.04246040 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