! Pwscf input file created with ciftopw.py ! Compound: InI &control calculation = 'bands' prefix = 'InI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8647217181662850 celldm(2) = 1.0000000000000002 celldm(3) = 0.7212402109629582 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7565812080153158 nat = 4 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 217.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.00749063 0.00749063 0.00000000 1.0 0.01498125 0.01498125 0.00000000 1.0 0.02247188 0.02247188 0.00000000 1.0 0.02996251 0.02996251 0.00000000 1.0 0.03745314 0.03745314 0.00000000 1.0 0.04494376 0.04494376 0.00000000 1.0 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