! Pwscf input file created with ciftopw.py ! Compound: NaAg(NO2)2 &control calculation = 'bands' prefix = 'NaAgxNO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4169587872435141 celldm(2) = 0.8804846262790894 celldm(3) = 0.8732973413316756 celldm(4) = 0.3497750139410150 celldm(5) = 0.5653258189000578 celldm(6) = 0.5750270365401512 nat = 16 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.01666667 -0.00000000 0.01666667 1.0 0.03333333 -0.00000000 0.03333333 1.0 0.05000000 -0.00000000 0.05000000 1.0 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