! Pwscf input file created with ciftopw.py ! Compound: Rb3CO3F &control calculation = 'bands' prefix = 'Rb3CO3F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8562311250943537 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.4398390819096963 celldm(5) = 0.4398390819096963 celldm(6) = 0.4398390819096963 nat = 16 ntyp = 4 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.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 195 0.00000000 0.00000000 0.00000000 1.0 0.01923077 -0.00000000 -0.00000000 1.0 0.03846154 -0.00000000 -0.00000000 1.0 0.05769231 0.00000000 -0.00000000 1.0 0.07692308 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