! Pwscf input file created with ciftopw.py ! Compound: Ca(CO)4 &control calculation = 'bands' prefix = 'CaxCOx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3179095014613704 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5237928567184897 celldm(5) = -0.5237928567184897 celldm(6) = 0.0475857134369796 nat = 18 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01515152 1.0 -0.00000000 -0.00000000 0.03030303 1.0 -0.00000000 -0.00000000 0.04545455 1.0 -0.00000000 -0.00000000 0.06060606 1.0 -0.00000000 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