! Pwscf input file created with pymatgen.py ! Compound: Na4CO4 &control calculation = 'bands' prefix = 'Na4CO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3233548103301711 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0964120948527046 celldm(5) = -0.0964120948527046 celldm(6) = -0.0964120948527046 nat = 9 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 380 0.00000000 0.00000000 0.00000000 1.0 0.00772937 -0.00921978 0.00772937 1.0 0.01545874 -0.01843956 0.01545874 1.0 0.02318811 -0.02765934 0.02318811 1.0 0.03091749 -0.03687912 0.03091749 1.0 0.03864686 -0.04609891 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