! 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) = 9.4736420476477967 celldm(2) = 1.0000000000000000 celldm(3) = 1.1062296252937260 celldm(4) = 0.0933788942610601 celldm(5) = 0.0933788942610601 celldm(6) = -0.0707349493480588 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 322 0.00000000 0.00000000 0.00000000 1.0 0.01061293 0.01061293 0.00109630 1.0 0.02122586 0.02122586 0.00219260 1.0 0.03183879 0.03183879 0.00328890 1.0 0.04245172 0.04245172 0.00438520 1.0 0.05306466 0.05306466 0.00548150 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