! Pwscf input file created with ciftopw.py ! Compound: AlI3 &control calculation = 'bands' prefix = 'AlI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4687470272409993 celldm(2) = 1.5803262481463176 celldm(3) = 1.9611138573076285 celldm(4) = 0.3098468299837590 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 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 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 177 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 0.02964286 0.51139786 1.0 0.00000000 0.05928572 0.52279571 1.0 0.00000000 0.08892858 0.53419357 1.0 0.00000000 0.11857143 0.54559143 1.0 0.00000000 0.14821429 0.55698928 1.0 0.00000000 0.17785715 0.56838714 1.0 0.00000000 0.20750001 0.57978500 1.0 0.00000000 0.23714287 0.59118285 1.0 0.00000000 0.26678573 0.60258071 1.0 0.00000000 0.29642858 0.61397857 1.0 0.00000000 0.32607144 0.62537642 1.0 0.00000000 0.35571430 0.63677428 1.0 0.00000000 0.38535716 0.64817214 1.0 0.00000000 0.41500002 0.65956999 1.0 0.00000000 0.41500002 0.65956999 1.0 0.00000000 0.42714287 0.63677428 1.0 0.00000000 0.43928573 0.61397857 1.0 0.00000000 0.45142858 0.59118285 1.0 0.00000000 0.46357144 0.56838714 1.0 0.00000000 0.47571429 0.54559143 1.0 0.00000000 0.48785715 0.52279571 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 0.51214285 0.47720429 1.0 0.50000000 0.52428571 0.45440857 1.0 0.50000000 0.53642856 0.43161286 1.0 0.50000000 0.54857142 0.40881715 1.0 0.50000000 0.56071427 0.38602143 1.0 0.50000000 0.57285713 0.36322572 1.0 0.50000000 0.58499998 0.34043001 1.0 0.50000000 0.58499998 0.34043001 1.0 0.50000000 0.57555554 0.30260445 1.0 0.50000000 0.56611110 0.26477889 1.0 0.50000000 0.55666665 0.22695334 1.0 0.50000000 0.54722221 0.18912778 1.0 0.50000000 0.53777777 0.15130223 1.0 0.50000000 0.52833333 0.11347667 1.0 0.50000000 0.51888888 0.07565111 1.0 0.50000000 0.50944444 0.03782556 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 0.50944444 0.03782556 1.0 0.00000000 0.51888888 0.07565111 1.0 0.00000000 0.52833333 0.11347667 1.0 0.00000000 0.53777777 0.15130223 1.0 0.00000000 0.54722221 0.18912778 1.0 0.00000000 0.55666665 0.22695334 1.0 0.00000000 0.56611110 0.26477889 1.0 0.00000000 0.57555554 0.30260445 1.0 0.00000000 0.58499998 0.34043001 1.0 0.50000000 0.41500002 0.65956999 1.0 0.50000000 0.38535716 0.64817214 1.0 0.50000000 0.35571430 0.63677428 1.0 0.50000000 0.32607144 0.62537642 1.0 0.50000000 0.29642858 0.61397857 1.0 0.50000000 0.26678573 0.60258071 1.0 0.50000000 0.23714287 0.59118285 1.0 0.50000000 0.20750001 0.57978500 1.0 0.50000000 0.17785715 0.56838714 1.0 0.50000000 0.14821429 0.55698928 1.0 0.50000000 0.11857143 0.54559143 1.0 0.50000000 0.08892858 0.53419357 1.0 0.50000000 0.05928572 0.52279571 1.0 0.50000000 0.02964286 0.51139786 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