! Pwscf input file created with ciftopw.py ! Compound: ZnSiO3 &control calculation = 'bands' prefix = 'ZnSiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6664264131974775 celldm(2) = 1.0000000000000000 celldm(3) = 0.7901193684207899 celldm(4) = 0.2666227406172718 celldm(5) = 0.2666227406172718 celldm(6) = 0.0660035327055159 nat = 20 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 301 0.00000000 0.00000000 0.00000000 1.0 0.01529526 0.01529526 0.00322216 1.0 0.03059051 0.03059051 0.00644431 1.0 0.04588577 0.04588577 0.00966647 1.0 0.06118102 0.06118102 0.01288863 1.0 0.07647628 0.07647628 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