! Pwscf input file created with ciftopw.py ! Compound: Sr2Sc2B4O11 &control calculation = 'bands' prefix = 'Sr2Sc2B4O11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6073669280759990 celldm(2) = 1.2378048780487807 celldm(3) = 1.4329268292682926 celldm(4) = -0.2067165032137073 celldm(5) = 0.0123915205480333 celldm(6) = -0.2534202889911581 nat = 19 ntyp = 4 ecutwfc = 51.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.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 244 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 -0.00000000 1.0 0.00000000 -0.46296296 -0.00000000 1.0 0.00000000 -0.44444444 -0.00000000 1.0 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