! Pwscf input file created with ciftopw.py ! Compound: Ca3C3Cl2 &control calculation = 'bands' prefix = 'Ca3C3Cl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2927801799121497 celldm(2) = 1.0000000000000002 celldm(3) = 1.6566118337753581 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8481888860918269 nat = 16 ntyp = 3 ecutwfc = 46.00000000 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 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.00614853 0.00614853 0.00000000 1.0 0.01229705 0.01229705 0.00000000 1.0 0.01844558 0.01844558 0.00000000 1.0 0.02459410 0.02459410 0.00000000 1.0 0.03074263 0.03074263 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