! Pwscf input file created with ciftopw.py ! Compound: SrCaB5H2ClO10 &control calculation = 'bands' prefix = 'SrCaB5H2ClO10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0362317417376996 celldm(2) = 1.0118066349520356 celldm(3) = 1.0320129370574473 celldm(4) = 0.2217016709879743 celldm(5) = -0.4808816529502823 celldm(6) = -0.4848859433681840 nat = 20 ntyp = 6 ecutwfc = 47.00000000 ecutrho = 325.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 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