! Pwscf input file created with ciftopw.py ! Compound: AlTeI7 &control calculation = 'bands' prefix = 'AlTeI7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8108734180075992 celldm(2) = 1.0014093372010289 celldm(3) = 2.1420557167095393 celldm(4) = 0.2080824066122495 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 3 ecutwfc = 37.00000000 ecutrho = 155.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 163 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 0.02246612 0.50999960 1.0 0.00000000 0.04493223 0.51999919 1.0 0.00000000 0.06739835 0.52999879 1.0 0.00000000 0.08986447 0.53999839 1.0 0.00000000 0.11233058 0.54999799 1.0 0.00000000 0.13479670 0.55999758 1.0 0.00000000 0.15726282 0.56999718 1.0 0.00000000 0.17972893 0.57999678 1.0 0.00000000 0.20219505 0.58999637 1.0 0.00000000 0.22466117 0.59999597 1.0 0.00000000 0.24712728 0.60999557 1.0 0.00000000 0.26959340 0.61999516 1.0 0.00000000 0.29205952 0.62999476 1.0 0.00000000 0.31452564 0.63999436 1.0 0.00000000 0.33699175 0.64999396 1.0 0.00000000 0.35945787 0.65999355 1.0 0.00000000 0.38192399 0.66999315 1.0 0.00000000 0.40439010 0.67999275 1.0 0.00000000 0.42685622 0.68999234 1.0 0.00000000 0.44932234 0.69999194 1.0 0.00000000 0.47178845 0.70999154 1.0 0.00000000 0.47178845 0.70999154 1.0 0.00000000 0.47743076 0.66799323 1.0 0.00000000 0.48307307 0.62599492 1.0 0.00000000 0.48871538 0.58399662 1.0 0.00000000 0.49435769 0.54199831 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50564231 0.45800169 1.0 0.50000000 0.51128462 0.41600338 1.0 0.50000000 0.51692693 0.37400508 1.0 0.50000000 0.52256924 0.33200677 1.0 0.50000000 0.52821155 0.29000846 1.0 0.50000000 0.52821155 0.29000846 1.0 0.50000000 0.52350962 0.24167372 1.0 0.50000000 0.51880770 0.19333897 1.0 0.50000000 0.51410577 0.14500423 1.0 0.50000000 0.50940385 0.09666949 1.0 0.50000000 0.50470192 0.04833474 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.47727273 0.50000000 -0.00000000 1.0 0.45454545 0.50000000 -0.00000000 1.0 0.43181818 0.50000000 -0.00000000 1.0 0.40909091 0.50000000 -0.00000000 1.0 0.38636364 0.50000000 -0.00000000 1.0 0.36363636 0.50000000 -0.00000000 1.0 0.34090909 0.50000000 -0.00000000 1.0 0.31818182 0.50000000 -0.00000000 1.0 0.29545455 0.50000000 -0.00000000 1.0 0.27272727 0.50000000 -0.00000000 1.0 0.25000000 0.50000000 -0.00000000 1.0 0.22727273 0.50000000 -0.00000000 1.0 0.20454545 0.50000000 -0.00000000 1.0 0.18181818 0.50000000 -0.00000000 1.0 0.15909091 0.50000000 -0.00000000 1.0 0.13636364 0.50000000 -0.00000000 1.0 0.11363636 0.50000000 -0.00000000 1.0 0.09090909 0.50000000 -0.00000000 1.0 0.06818182 0.50000000 -0.00000000 1.0 0.04545455 0.50000000 -0.00000000 1.0 0.02272727 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50470192 0.04833474 1.0 0.00000000 0.50940385 0.09666949 1.0 0.00000000 0.51410577 0.14500423 1.0 0.00000000 0.51880770 0.19333897 1.0 0.00000000 0.52350962 0.24167372 1.0 0.00000000 0.52821155 0.29000846 1.0 0.50000000 0.47178845 0.70999154 1.0 0.50000000 0.44932234 0.69999194 1.0 0.50000000 0.42685622 0.68999234 1.0 0.50000000 0.40439010 0.67999275 1.0 0.50000000 0.38192399 0.66999315 1.0 0.50000000 0.35945787 0.65999355 1.0 0.50000000 0.33699175 0.64999396 1.0 0.50000000 0.31452564 0.63999436 1.0 0.50000000 0.29205952 0.62999476 1.0 0.50000000 0.26959340 0.61999516 1.0 0.50000000 0.24712728 0.60999557 1.0 0.50000000 0.22466117 0.59999597 1.0 0.50000000 0.20219505 0.58999637 1.0 0.50000000 0.17972893 0.57999678 1.0 0.50000000 0.15726282 0.56999718 1.0 0.50000000 0.13479670 0.55999758 1.0 0.50000000 0.11233058 0.54999799 1.0 0.50000000 0.08986447 0.53999839 1.0 0.50000000 0.06739835 0.52999879 1.0 0.50000000 0.04493223 0.51999919 1.0 0.50000000 0.02246612 0.50999960 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 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0