! Pwscf input file created with ciftopw.py ! Compound: Si3O7 &control calculation = 'bands' prefix = 'Si3O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7503421938970973 celldm(2) = 1.0283767867417279 celldm(3) = 1.0283767867417284 celldm(4) = -0.3571335252700428 celldm(5) = -0.1501375868624308 celldm(6) = -0.1501375868624308 nat = 20 ntyp = 2 ecutwfc = 47.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 161 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47368421 -0.00000000 1.0 0.00000000 -0.44736842 -0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 -0.36842105 -0.00000000 1.0 0.00000000 -0.34210526 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