! Pwscf input file created with pymatgen.py ! Compound: K4CO4 &control calculation = 'bands' prefix = 'K4CO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6991464625630357 celldm(2) = 1.0000000000000000 celldm(3) = 1.0117898803605514 celldm(4) = 0.0914476327492311 celldm(5) = 0.0914476327492311 celldm(6) = -0.2088087077690428 nat = 9 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.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 325 0.00000000 0.00000000 0.00000000 1.0 0.01008855 0.01008855 0.00093345 1.0 0.02017709 0.02017709 0.00186690 1.0 0.03026564 0.03026564 0.00280035 1.0 0.04035418 0.04035418 0.00373380 1.0 0.05044273 0.05044273 0.00466725 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