! Pwscf input file created with ciftopw.py ! Compound: CsCu2F6 &control calculation = 'bands' prefix = 'CsCu2F6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6741263973231160 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5230875294836154 celldm(5) = -0.4943229474823406 celldm(6) = 0.0174104769659557 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 -0.01112690 0.01112690 0.01112690 1.0 -0.02225381 0.02225381 0.02225381 1.0 -0.03338071 0.03338071 0.03338071 1.0 -0.04450761 0.04450761 0.04450761 1.0 -0.05563452 0.05563452 0.05563452 1.0 -0.06676142 0.06676142 0.06676142 1.0 -0.07788833 0.07788833 0.07788833 1.0 -0.08901523 0.08901523 0.08901523 1.0 -0.10014213 0.10014213 0.10014213 1.0 -0.11126904 0.11126904 0.11126904 1.0 -0.12239594 0.12239594 0.12239594 1.0 -0.13352284 0.13352284 0.13352284 1.0 -0.14464975 0.14464975 0.14464975 1.0 -0.15577665 0.15577665 0.15577665 1.0 -0.16690356 0.16690356 0.16690356 1.0 -0.17803046 0.17803046 0.17803046 1.0 -0.18915736 0.18915736 0.18915736 1.0 -0.20028427 0.20028427 0.20028427 1.0 -0.21141117 0.21141117 0.21141117 1.0 -0.22253807 0.22253807 0.22253807 1.0 -0.23366498 0.23366498 0.23366498 1.0 -0.24479188 0.24479188 0.24479188 1.0 -0.25591878 0.25591878 0.25591878 1.0 -0.26704569 0.26704569 0.26704569 1.0 -0.27817259 0.27817259 0.27817259 1.0 -0.28929950 0.28929950 0.28929950 1.0 -0.30042640 0.30042640 0.30042640 1.0 -0.31155330 0.31155330 0.31155330 1.0 -0.32268021 0.32268021 0.32268021 1.0 -0.33380711 0.33380711 0.33380711 1.0 -0.34493401 0.34493401 0.34493401 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