! Pwscf input file created with ciftopw.py ! Compound: CoSnC4Cl3O4 &control calculation = 'bands' prefix = 'CoSnC4Cl3O4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5364771702433924 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1728847966018658 celldm(5) = -0.1728847966018658 celldm(6) = -0.1728847966018658 nat = 13 ntyp = 5 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 0.00000000 0.00000000 1.0 0.01152160 -0.01550542 0.01152160 1.0 0.02304321 -0.03101085 0.02304321 1.0 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