! Pwscf input file created with ciftopw.py ! Compound: Cs2Al2As2O7 &control calculation = 'bands' prefix = 'Cs2Al2As2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6798619701128388 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7146222614671583 celldm(5) = -0.2467847409433504 celldm(6) = -0.0385929975894912 nat = 13 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 -0.00853180 0.00853180 0.00853180 1.0 -0.01706360 0.01706360 0.01706360 1.0 -0.02559540 0.02559540 0.02559540 1.0 -0.03412720 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