! Pwscf input file created with ciftopw.py ! Compound: Cd(HO)2 &control calculation = 'bands' prefix = 'CdxHOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4618926199509215 celldm(2) = 1.0000000000000000 celldm(3) = 0.5612185945067373 celldm(4) = 0.2682240191774531 celldm(5) = 0.2682240191774531 celldm(6) = -0.4204034768981720 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 357 0.00000000 0.00000000 0.00000000 1.0 0.00890082 0.00890082 0.00014945 1.0 0.01780163 0.01780163 0.00029890 1.0 0.02670245 0.02670245 0.00044835 1.0 0.03560327 0.03560327 0.00059781 1.0 0.04450409 0.04450409 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