! Pwscf input file created with ciftopw.py ! Compound: CdSe2O5 &control calculation = 'bands' prefix = 'CdSe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1095896966215921 celldm(2) = 1.0000000000000000 celldm(3) = 0.8677731887147996 celldm(4) = 0.2837251680309663 celldm(5) = 0.2837251680309663 celldm(6) = -0.3310844108410921 nat = 16 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 267 0.00000000 0.00000000 0.00000000 1.0 0.01173855 0.01173855 0.00289014 1.0 0.02347710 0.02347710 0.00578028 1.0 0.03521565 0.03521565 0.00867041 1.0 0.04695420 0.04695420 0.01156055 1.0 0.05869275 0.05869275 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