! Pwscf input file created with ciftopw.py ! Compound: NaMgF3 &control calculation = 'bands' prefix = 'NaMgF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2952271880720012 celldm(2) = 1.0036160058737149 celldm(3) = 1.4200807635829662 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 386.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 0.00000000 1.0 0.03448276 -0.00000000 0.00000000 1.0 0.05172414 -0.00000000 0.00000000 1.0 0.06896552 -0.00000000 0.00000000 1.0 0.08620690 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