! Pwscf input file created with ciftopw.py ! Compound: Na3H5(CO2)4 &control calculation = 'bands' prefix = 'Na3H5xCO2x4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6745121931479998 celldm(2) = 2.3887315968289919 celldm(3) = 2.4074178935447339 celldm(4) = -0.3990691589802952 celldm(5) = 0.0533816897587605 celldm(6) = -0.1827503315538740 nat = 20 ntyp = 4 ecutwfc = 67.00000000 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 H 1.0079 H.rel-pbe-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 269 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47619048 -0.00000000 1.0 0.00000000 -0.45238095 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 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