! Pwscf input file created with ciftopw.py ! Compound: CaZnSiH2O5 &control calculation = 'bands' prefix = 'CaZnSiH2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8113822102823622 celldm(2) = 1.0000000000000000 celldm(3) = 0.6480201525768458 celldm(4) = 0.0710065707541230 celldm(5) = 0.0710065707541230 celldm(6) = -0.8119678848939379 nat = 20 ntyp = 5 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.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 307 0.00000000 0.00000000 0.00000000 1.0 0.00788409 0.00788409 0.00036278 1.0 0.01576818 0.01576818 0.00072555 1.0 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