! 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) = 8.3853176489290639 celldm(2) = 1.0000000000000000 celldm(3) = 1.0038583374973549 celldm(4) = 0.1815229116577545 celldm(5) = 0.1815229116577545 celldm(6) = -0.0570670773567933 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 382 0.00000000 0.00000000 0.00000000 1.0 0.00946014 0.00946014 0.00172386 1.0 0.01892028 0.01892028 0.00344771 1.0 0.02838041 0.02838041 0.00517157 1.0 0.03784055 0.03784055 0.00689543 1.0 0.04730069 0.04730069 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