! Pwscf input file created with ciftopw.py ! Compound: InI3 &control calculation = 'bands' prefix = 'InI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5311079848780000 celldm(2) = 1.6120943952802362 celldm(3) = 1.9985250737463123 celldm(4) = 0.3038667855005978 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 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 175 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02970291 0.51118926 1.0 0.00000000 0.05940583 0.52237852 1.0 0.00000000 0.08910874 0.53356779 1.0 0.00000000 0.11881166 0.54475705 1.0 0.00000000 0.14851457 0.55594631 1.0 0.00000000 0.17821749 0.56713557 1.0 0.00000000 0.20792040 0.57832483 1.0 0.00000000 0.23762332 0.58951409 1.0 0.00000000 0.26732623 0.60070336 1.0 0.00000000 0.29702915 0.61189262 1.0 0.00000000 0.32673206 0.62308188 1.0 0.00000000 0.35643498 0.63427114 1.0 0.00000000 0.38613789 0.64546040 1.0 0.00000000 0.41584080 0.65664966 1.0 0.00000000 0.41584080 0.65664966 1.0 0.00000000 0.42986734 0.63054139 1.0 0.00000000 0.44389387 0.60443311 1.0 0.00000000 0.45792040 0.57832483 1.0 0.00000000 0.47194693 0.55221655 1.0 0.00000000 0.48597347 0.52610828 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01923077 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.05769231 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.09615385 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.13461538 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.17307692 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.21153846 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.28846154 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.32692308 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.36538462 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.40384615 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.44230769 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.48076923 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51402653 0.47389172 1.0 0.50000000 0.52805307 0.44778345 1.0 0.50000000 0.54207960 0.42167517 1.0 0.50000000 0.55610613 0.39556689 1.0 0.50000000 0.57013266 0.36945861 1.0 0.50000000 0.58415920 0.34335034 1.0 0.50000000 0.58415920 0.34335034 1.0 0.50000000 0.57480817 0.30520030 1.0 0.50000000 0.56545715 0.26705026 1.0 0.50000000 0.55610613 0.22890022 1.0 0.50000000 0.54675511 0.19075019 1.0 0.50000000 0.53740409 0.15260015 1.0 0.50000000 0.52805307 0.11445011 1.0 0.50000000 0.51870204 0.07630007 1.0 0.50000000 0.50935102 0.03815004 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48076923 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.44230769 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.40384615 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.36538462 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.32692308 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.28846154 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.21153846 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.17307692 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.13461538 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.09615385 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.05769231 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.01923077 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50935102 0.03815004 1.0 0.00000000 0.51870204 0.07630007 1.0 0.00000000 0.52805307 0.11445011 1.0 0.00000000 0.53740409 0.15260015 1.0 0.00000000 0.54675511 0.19075019 1.0 0.00000000 0.55610613 0.22890022 1.0 0.00000000 0.56545715 0.26705026 1.0 0.00000000 0.57480817 0.30520030 1.0 0.00000000 0.58415920 0.34335034 1.0 0.50000000 0.41584080 0.65664966 1.0 0.50000000 0.38613789 0.64546040 1.0 0.50000000 0.35643498 0.63427114 1.0 0.50000000 0.32673206 0.62308188 1.0 0.50000000 0.29702915 0.61189262 1.0 0.50000000 0.26732623 0.60070336 1.0 0.50000000 0.23762332 0.58951409 1.0 0.50000000 0.20792040 0.57832483 1.0 0.50000000 0.17821749 0.56713557 1.0 0.50000000 0.14851457 0.55594631 1.0 0.50000000 0.11881166 0.54475705 1.0 0.50000000 0.08910874 0.53356779 1.0 0.50000000 0.05940583 0.52237852 1.0 0.50000000 0.02970291 0.51118926 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.05769231 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.09615385 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.13461538 0.00000000 0.50000000 1.0 0.15384615 0.00000000 0.50000000 1.0 0.17307692 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.21153846 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.28846154 0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.32692308 0.00000000 0.50000000 1.0 0.34615385 0.00000000 0.50000000 1.0 0.36538462 0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.40384615 0.00000000 0.50000000 1.0 0.42307692 0.00000000 0.50000000 1.0 0.44230769 0.00000000 0.50000000 1.0 0.46153846 0.00000000 0.50000000 1.0 0.48076923 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0