! Pwscf input file created with ciftopw.py ! Compound: ScB4Os3 &control calculation = 'bands' prefix = 'ScB4Os3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4898401217302357 celldm(2) = 1.0000000000000000 celldm(3) = 1.6149240798310434 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8822740880438429 nat = 16 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 402.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.00466028 0.00466028 0.00000000 1.0 0.00932057 0.00932057 0.00000000 1.0 0.01398085 0.01398085 0.00000000 1.0 0.01864113 0.01864113 0.00000000 1.0 0.02330141 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