! Pwscf input file created with pymatgen.py ! Compound: ZrI3 &control calculation = 'bands' prefix = 'ZrI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7503409007605857 celldm(2) = 1.0000000000000002 celldm(3) = 0.9179030521223555 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4978493083220915 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 268.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-spn-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 276 0.00000000 0.00000000 0.00000000 1.0 0.01151076 0.01151076 0.00000000 1.0 0.02302151 0.02302151 0.00000000 1.0 0.03453227 0.03453227 0.00000000 1.0 0.04604303 0.04604303 0.00000000 1.0 0.05755378 0.05755378 0.00000000 1.0 0.06906454 0.06906454 0.00000000 1.0 0.08057530 0.08057530 0.00000000 1.0 0.09208606 0.09208606 0.00000000 1.0 0.10359681 0.10359681 0.00000000 1.0 0.11510757 0.11510757 0.00000000 1.0 0.12661833 0.12661833 0.00000000 1.0 0.13812908 0.13812908 0.00000000 1.0 0.14963984 0.14963984 0.00000000 1.0 0.16115060 0.16115060 0.00000000 1.0 0.17266135 0.17266135 0.00000000 1.0 0.18417211 0.18417211 0.00000000 1.0 0.19568287 0.19568287 0.00000000 1.0 0.20719362 0.20719362 0.00000000 1.0 0.21870438 0.21870438 0.00000000 1.0 0.23021514 0.23021514 0.00000000 1.0 0.24172590 0.24172590 0.00000000 1.0 0.25323665 0.25323665 0.00000000 1.0 0.26474741 0.26474741 0.00000000 1.0 0.27625817 0.27625817 0.00000000 1.0 0.28776892 0.28776892 0.00000000 1.0 0.29927968 0.29927968 0.00000000 1.0 0.31079044 0.31079044 0.00000000 1.0 0.32230119 0.32230119 0.00000000 1.0 0.33381195 0.33381195 0.00000000 1.0 0.33381195 0.33381195 0.00000000 1.0 0.31155782 0.34489115 0.00000000 1.0 0.28930369 0.35597036 0.00000000 1.0 0.26704956 0.36704956 0.00000000 1.0 0.24479543 0.37812876 0.00000000 1.0 0.22254130 0.38920797 0.00000000 1.0 0.20028717 0.40028717 0.00000000 1.0 0.17803304 0.41136637 0.00000000 1.0 0.15577891 0.42244558 0.00000000 1.0 0.13352478 0.43352478 0.00000000 1.0 0.11127065 0.44460398 0.00000000 1.0 0.08901652 0.45568319 0.00000000 1.0 0.06676239 0.46676239 0.00000000 1.0 0.04450826 0.47784159 0.00000000 1.0 0.02225413 0.48892080 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02083333 1.0 -0.00000000 0.50000000 0.04166667 1.0 -0.00000000 0.50000000 0.06250000 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.10416667 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.14583333 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18750000 1.0 -0.00000000 0.50000000 0.20833333 1.0 -0.00000000 0.50000000 0.22916667 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27083333 1.0 -0.00000000 0.50000000 0.29166667 1.0 -0.00000000 0.50000000 0.31250000 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.35416667 1.0 -0.00000000 0.50000000 0.37500000 1.0 -0.00000000 0.50000000 0.39583333 1.0 -0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.43750000 1.0 -0.00000000 0.50000000 0.45833333 1.0 -0.00000000 0.50000000 0.47916667 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02225413 0.48892080 0.50000000 1.0 0.04450826 0.47784159 0.50000000 1.0 0.06676239 0.46676239 0.50000000 1.0 0.08901652 0.45568319 0.50000000 1.0 0.11127065 0.44460398 0.50000000 1.0 0.13352478 0.43352478 0.50000000 1.0 0.15577891 0.42244558 0.50000000 1.0 0.17803304 0.41136637 0.50000000 1.0 0.20028717 0.40028717 0.50000000 1.0 0.22254130 0.38920797 0.50000000 1.0 0.24479543 0.37812876 0.50000000 1.0 0.26704956 0.36704956 0.50000000 1.0 0.28930369 0.35597036 0.50000000 1.0 0.31155782 0.34489115 0.50000000 1.0 0.33381195 0.33381195 0.50000000 1.0 0.33381195 0.33381195 0.50000000 1.0 0.32230119 0.32230119 0.50000000 1.0 0.31079044 0.31079044 0.50000000 1.0 0.29927968 0.29927968 0.50000000 1.0 0.28776892 0.28776892 0.50000000 1.0 0.27625817 0.27625817 0.50000000 1.0 0.26474741 0.26474741 0.50000000 1.0 0.25323665 0.25323665 0.50000000 1.0 0.24172590 0.24172590 0.50000000 1.0 0.23021514 0.23021514 0.50000000 1.0 0.21870438 0.21870438 0.50000000 1.0 0.20719362 0.20719362 0.50000000 1.0 0.19568287 0.19568287 0.50000000 1.0 0.18417211 0.18417211 0.50000000 1.0 0.17266135 0.17266135 0.50000000 1.0 0.16115060 0.16115060 0.50000000 1.0 0.14963984 0.14963984 0.50000000 1.0 0.13812908 0.13812908 0.50000000 1.0 0.12661833 0.12661833 0.50000000 1.0 0.11510757 0.11510757 0.50000000 1.0 0.10359681 0.10359681 0.50000000 1.0 0.09208606 0.09208606 0.50000000 1.0 0.08057530 0.08057530 0.50000000 1.0 0.06906454 0.06906454 0.50000000 1.0 0.05755378 0.05755378 0.50000000 1.0 0.04604303 0.04604303 0.50000000 1.0 0.03453227 0.03453227 0.50000000 1.0 0.02302151 0.02302151 0.50000000 1.0 0.01151076 0.01151076 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47916667 1.0 -0.00000000 -0.00000000 0.45833333 1.0 -0.00000000 -0.00000000 0.43750000 1.0 -0.00000000 -0.00000000 0.41666667 1.0 -0.00000000 -0.00000000 0.39583333 1.0 -0.00000000 -0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.35416667 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.31250000 1.0 -0.00000000 0.00000000 0.29166667 1.0 -0.00000000 0.00000000 0.27083333 1.0 0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.22916667 1.0 -0.00000000 0.00000000 0.20833333 1.0 -0.00000000 0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.14583333 1.0 0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.10416667 1.0 -0.00000000 0.00000000 0.08333333 1.0 -0.00000000 -0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02000000 0.02000000 0.00000000 1.0 -0.04000000 0.04000000 0.00000000 1.0 -0.06000000 0.06000000 0.00000000 1.0 -0.08000000 0.08000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12000000 0.12000000 0.00000000 1.0 -0.14000000 0.14000000 0.00000000 1.0 -0.16000000 0.16000000 0.00000000 1.0 -0.18000000 0.18000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22000000 0.22000000 0.00000000 1.0 -0.24000000 0.24000000 0.00000000 1.0 -0.26000000 0.26000000 0.00000000 1.0 -0.28000000 0.28000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32000000 0.32000000 0.00000000 1.0 -0.34000000 0.34000000 0.00000000 1.0 -0.36000000 0.36000000 0.00000000 1.0 -0.38000000 0.38000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42000000 0.42000000 0.00000000 1.0 -0.44000000 0.44000000 0.00000000 1.0 -0.46000000 0.46000000 0.00000000 1.0 -0.48000000 0.48000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48892080 0.51107920 0.00000000 1.0 -0.47784159 0.52215841 0.00000000 1.0 -0.46676239 0.53323761 0.00000000 1.0 -0.45568319 0.54431681 0.00000000 1.0 -0.44460398 0.55539602 0.00000000 1.0 -0.43352478 0.56647522 0.00000000 1.0 -0.42244558 0.57755442 0.00000000 1.0 -0.41136637 0.58863363 0.00000000 1.0 -0.40028717 0.59971283 0.00000000 1.0 -0.38920797 0.61079203 0.00000000 1.0 -0.37812876 0.62187124 0.00000000 1.0 -0.36704956 0.63295044 0.00000000 1.0 -0.35597036 0.64402964 0.00000000 1.0 -0.34489115 0.65510885 0.00000000 1.0 -0.33381195 0.66618805 0.00000000 1.0 -0.33381195 0.66618805 0.00000000 1.0 -0.33381195 0.66618805 0.02083333 1.0 -0.33381195 0.66618805 0.04166667 1.0 -0.33381195 0.66618805 0.06250000 1.0 -0.33381195 0.66618805 0.08333333 1.0 -0.33381195 0.66618805 0.10416667 1.0 -0.33381195 0.66618805 0.12500000 1.0 -0.33381195 0.66618805 0.14583333 1.0 -0.33381195 0.66618805 0.16666667 1.0 -0.33381195 0.66618805 0.18750000 1.0 -0.33381195 0.66618805 0.20833333 1.0 -0.33381195 0.66618805 0.22916667 1.0 -0.33381195 0.66618805 0.25000000 1.0 -0.33381195 0.66618805 0.27083333 1.0 -0.33381195 0.66618805 0.29166667 1.0 -0.33381195 0.66618805 0.31250000 1.0 -0.33381195 0.66618805 0.33333333 1.0 -0.33381195 0.66618805 0.35416667 1.0 -0.33381195 0.66618805 0.37500000 1.0 -0.33381195 0.66618805 0.39583333 1.0 -0.33381195 0.66618805 0.41666667 1.0 -0.33381195 0.66618805 0.43750000 1.0 -0.33381195 0.66618805 0.45833333 1.0 -0.33381195 0.66618805 0.47916667 1.0 -0.33381195 0.66618805 0.50000000 1.0 -0.33381195 0.66618805 0.50000000 1.0 -0.34489115 0.65510885 0.50000000 1.0 -0.35597036 0.64402964 0.50000000 1.0 -0.36704956 0.63295044 0.50000000 1.0 -0.37812876 0.62187124 0.50000000 1.0 -0.38920797 0.61079203 0.50000000 1.0 -0.40028717 0.59971283 0.50000000 1.0 -0.41136637 0.58863363 0.50000000 1.0 -0.42244558 0.57755442 0.50000000 1.0 -0.43352478 0.56647522 0.50000000 1.0 -0.44460398 0.55539602 0.50000000 1.0 -0.45568319 0.54431681 0.50000000 1.0 -0.46676239 0.53323761 0.50000000 1.0 -0.47784159 0.52215841 0.50000000 1.0 -0.48892080 0.51107920 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47916667 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.39583333 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35416667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.27083333 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22916667 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14583333 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10416667 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.02083333 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0