! Pwscf input file created with ciftopw.py ! Compound: BCl(OF2)2 &control calculation = 'bands' prefix = 'BClxOF2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6932904697782032 celldm(2) = 1.0000000000000000 celldm(3) = 1.8615962789129021 celldm(4) = 0.0750046716086349 celldm(5) = 0.0750046716086349 celldm(6) = -0.4205472522418947 nat = 16 ntyp = 4 ecutwfc = 50.00000000 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 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 0.00858481 0.00858481 0.00119868 1.0 0.01716961 0.01716961 0.00239737 1.0 0.02575442 0.02575442 0.00359605 1.0 0.03433922 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