! Pwscf input file created with ciftopw.py ! Compound: ZrI2 &control calculation = 'bands' prefix = 'ZrI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0694649248490000 celldm(2) = 1.8233092755947606 celldm(3) = 3.9927826784282279 celldm(4) = 0.0986250457590036 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 229 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02096397 0.50452768 1.0 0.00000000 0.04192795 0.50905537 1.0 0.00000000 0.06289192 0.51358305 1.0 0.00000000 0.08385590 0.51811074 1.0 0.00000000 0.10481987 0.52263842 1.0 0.00000000 0.12578385 0.52716611 1.0 0.00000000 0.14674782 0.53169379 1.0 0.00000000 0.16771179 0.53622148 1.0 0.00000000 0.18867577 0.54074916 1.0 0.00000000 0.20963974 0.54527685 1.0 0.00000000 0.23060372 0.54980453 1.0 0.00000000 0.25156769 0.55433222 1.0 0.00000000 0.27253166 0.55885990 1.0 0.00000000 0.29349564 0.56338758 1.0 0.00000000 0.31445961 0.56791527 1.0 0.00000000 0.33542359 0.57244295 1.0 0.00000000 0.35638756 0.57697064 1.0 0.00000000 0.37735154 0.58149832 1.0 0.00000000 0.39831551 0.58602601 1.0 0.00000000 0.41927948 0.59055369 1.0 0.00000000 0.44024346 0.59508138 1.0 0.00000000 0.46120743 0.59960906 1.0 0.00000000 0.48217141 0.60413675 1.0 0.00000000 0.48217141 0.60413675 1.0 0.00000000 0.48811427 0.56942450 1.0 0.00000000 0.49405714 0.53471225 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01190476 0.50000000 0.50000000 1.0 0.02380952 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.04761905 0.50000000 0.50000000 1.0 0.05952381 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.09523810 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.11904762 0.50000000 0.50000000 1.0 0.13095238 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.15476190 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.19047619 0.50000000 0.50000000 1.0 0.20238095 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.22619048 0.50000000 0.50000000 1.0 0.23809524 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26190476 0.50000000 0.50000000 1.0 0.27380952 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.29761905 0.50000000 0.50000000 1.0 0.30952381 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.34523810 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.36904762 0.50000000 0.50000000 1.0 0.38095238 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.40476190 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44047619 0.50000000 0.50000000 1.0 0.45238095 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.47619048 0.50000000 0.50000000 1.0 0.48809524 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50594286 0.46528775 1.0 0.50000000 0.51188573 0.43057550 1.0 0.50000000 0.51782859 0.39586325 1.0 0.50000000 0.51782859 0.39586325 1.0 0.50000000 0.51584764 0.35187845 1.0 0.50000000 0.51386668 0.30789364 1.0 0.50000000 0.51188573 0.26390884 1.0 0.50000000 0.50990477 0.21992403 1.0 0.50000000 0.50792382 0.17593922 1.0 0.50000000 0.50594286 0.13195442 1.0 0.50000000 0.50396191 0.08796961 1.0 0.50000000 0.50198095 0.04398481 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48809524 0.50000000 -0.00000000 1.0 0.47619048 0.50000000 -0.00000000 1.0 0.46428571 0.50000000 -0.00000000 1.0 0.45238095 0.50000000 -0.00000000 1.0 0.44047619 0.50000000 -0.00000000 1.0 0.42857143 0.50000000 -0.00000000 1.0 0.41666667 0.50000000 -0.00000000 1.0 0.40476190 0.50000000 -0.00000000 1.0 0.39285714 0.50000000 -0.00000000 1.0 0.38095238 0.50000000 -0.00000000 1.0 0.36904762 0.50000000 -0.00000000 1.0 0.35714286 0.50000000 -0.00000000 1.0 0.34523810 0.50000000 -0.00000000 1.0 0.33333333 0.50000000 -0.00000000 1.0 0.32142857 0.50000000 -0.00000000 1.0 0.30952381 0.50000000 -0.00000000 1.0 0.29761905 0.50000000 -0.00000000 1.0 0.28571429 0.50000000 -0.00000000 1.0 0.27380952 0.50000000 -0.00000000 1.0 0.26190476 0.50000000 -0.00000000 1.0 0.25000000 0.50000000 -0.00000000 1.0 0.23809524 0.50000000 -0.00000000 1.0 0.22619048 0.50000000 -0.00000000 1.0 0.21428571 0.50000000 -0.00000000 1.0 0.20238095 0.50000000 -0.00000000 1.0 0.19047619 0.50000000 -0.00000000 1.0 0.17857143 0.50000000 -0.00000000 1.0 0.16666667 0.50000000 -0.00000000 1.0 0.15476190 0.50000000 -0.00000000 1.0 0.14285714 0.50000000 -0.00000000 1.0 0.13095238 0.50000000 -0.00000000 1.0 0.11904762 0.50000000 -0.00000000 1.0 0.10714286 0.50000000 -0.00000000 1.0 0.09523810 0.50000000 -0.00000000 1.0 0.08333333 0.50000000 -0.00000000 1.0 0.07142857 0.50000000 -0.00000000 1.0 0.05952381 0.50000000 -0.00000000 1.0 0.04761905 0.50000000 -0.00000000 1.0 0.03571429 0.50000000 -0.00000000 1.0 0.02380952 0.50000000 -0.00000000 1.0 0.01190476 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50198095 0.04398481 1.0 0.00000000 0.50396191 0.08796961 1.0 0.00000000 0.50594286 0.13195442 1.0 0.00000000 0.50792382 0.17593922 1.0 0.00000000 0.50990477 0.21992403 1.0 0.00000000 0.51188573 0.26390884 1.0 0.00000000 0.51386668 0.30789364 1.0 0.00000000 0.51584764 0.35187845 1.0 0.00000000 0.51782859 0.39586325 1.0 0.50000000 0.48217141 0.60413675 1.0 0.50000000 0.46120743 0.59960906 1.0 0.50000000 0.44024346 0.59508138 1.0 0.50000000 0.41927948 0.59055369 1.0 0.50000000 0.39831551 0.58602601 1.0 0.50000000 0.37735154 0.58149832 1.0 0.50000000 0.35638756 0.57697064 1.0 0.50000000 0.33542359 0.57244295 1.0 0.50000000 0.31445961 0.56791527 1.0 0.50000000 0.29349564 0.56338758 1.0 0.50000000 0.27253166 0.55885990 1.0 0.50000000 0.25156769 0.55433222 1.0 0.50000000 0.23060372 0.54980453 1.0 0.50000000 0.20963974 0.54527685 1.0 0.50000000 0.18867577 0.54074916 1.0 0.50000000 0.16771179 0.53622148 1.0 0.50000000 0.14674782 0.53169379 1.0 0.50000000 0.12578385 0.52716611 1.0 0.50000000 0.10481987 0.52263842 1.0 0.50000000 0.08385590 0.51811074 1.0 0.50000000 0.06289192 0.51358305 1.0 0.50000000 0.04192795 0.50905537 1.0 0.50000000 0.02096397 0.50452768 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01190476 0.00000000 0.50000000 1.0 0.02380952 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.04761905 0.00000000 0.50000000 1.0 0.05952381 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.09523810 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.11904762 0.00000000 0.50000000 1.0 0.13095238 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.15476190 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.19047619 0.00000000 0.50000000 1.0 0.20238095 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22619048 0.00000000 0.50000000 1.0 0.23809524 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26190476 0.00000000 0.50000000 1.0 0.27380952 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.29761905 0.00000000 0.50000000 1.0 0.30952381 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34523810 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.36904762 0.00000000 0.50000000 1.0 0.38095238 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.40476190 0.00000000 0.50000000 1.0 0.41666667 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44047619 0.00000000 0.50000000 1.0 0.45238095 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.47619048 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0