! 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) = 17.0290308562462336 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.2949220103636123 celldm(5) = -0.2949220103636123 celldm(6) = -0.2949220103636123 nat = 18 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 184 0.00000000 0.00000000 0.00000000 1.0 0.01485091 -0.02361063 0.01485091 1.0 0.02970182 -0.04722126 0.02970182 1.0 0.04455273 -0.07083189 0.04455273 1.0 0.05940364 -0.09444252 0.05940364 1.0 0.07425455 -0.11805315 0.07425455 1.0 0.08910546 -0.14166378 0.08910546 1.0 0.10395636 -0.16527440 0.10395636 1.0 0.11880727 -0.18888503 0.11880727 1.0 0.13365818 -0.21249566 0.13365818 1.0 0.14850909 -0.23610629 0.14850909 1.0 0.16336000 -0.25971692 0.16336000 1.0 0.17821091 -0.28332755 0.17821091 1.0 0.19306182 -0.30693818 0.19306182 1.0 0.20791273 -0.33054881 0.20791273 1.0 0.22276364 -0.35415944 0.22276364 1.0 0.23761455 -0.37777007 0.23761455 1.0 0.25246546 -0.40138070 0.25246546 1.0 0.26731637 -0.42499133 0.26731637 1.0 0.28216728 -0.44860196 0.28216728 1.0 0.29701818 -0.47221258 0.29701818 1.0 0.31186909 -0.49582321 0.31186909 1.0 0.32672000 -0.51943384 0.32672000 1.0 0.34157091 -0.54304447 0.34157091 1.0 0.35642182 -0.56665510 0.35642182 1.0 0.37127273 -0.59026573 0.37127273 1.0 0.38612364 -0.61387636 0.38612364 1.0 0.38612364 -0.61387636 0.38612364 1.0 0.39647604 -0.60352396 0.39647604 1.0 0.40682843 -0.59317157 0.40682843 1.0 0.41718083 -0.58281917 0.41718083 1.0 0.42753323 -0.57246677 0.42753323 1.0 0.43788562 -0.56211438 0.43788562 1.0 0.44823802 -0.55176198 0.44823802 1.0 0.45859041 -0.54140959 0.45859041 1.0 0.46894281 -0.53105719 0.46894281 1.0 0.47929521 -0.52070479 0.47929521 1.0 0.48964760 -0.51035240 0.48964760 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49156471 -0.47139825 0.49156471 1.0 0.48312943 -0.44279650 0.48312943 1.0 0.47469414 -0.41419475 0.47469414 1.0 0.46625886 -0.38559300 0.46625886 1.0 0.45782357 -0.35699124 0.45782357 1.0 0.44938828 -0.32838949 0.44938828 1.0 0.44095300 -0.29978774 0.44095300 1.0 0.43251771 -0.27118599 0.43251771 1.0 0.42408243 -0.24258424 0.42408243 1.0 0.41564714 -0.21398249 0.41564714 1.0 0.40721185 -0.18538074 0.40721185 1.0 0.39877657 -0.15677899 0.39877657 1.0 0.39034128 -0.12817724 0.39034128 1.0 0.38190600 -0.09957548 0.38190600 1.0 0.37347071 -0.07097373 0.37347071 1.0 0.36503543 -0.04237198 0.36503543 1.0 0.35660014 -0.01377023 0.35660014 1.0 0.34816485 0.01483152 0.34816485 1.0 0.33972957 0.04343327 0.33972957 1.0 0.33129428 0.07203502 0.33129428 1.0 0.32285900 0.10063677 0.32285900 1.0 0.31442371 0.12923852 0.31442371 1.0 0.30598842 0.15784028 0.30598842 1.0 0.29755314 0.18644203 0.29755314 1.0 0.28911785 0.21504378 0.28911785 1.0 0.28068257 0.24364553 0.28068257 1.0 0.27224728 0.27224728 0.27224728 1.0 0.27224728 0.27224728 0.27224728 1.0 0.26177623 0.26177623 0.26177623 1.0 0.25130518 0.25130518 0.25130518 1.0 0.24083413 0.24083413 0.24083413 1.0 0.23036308 0.23036308 0.23036308 1.0 0.21989203 0.21989203 0.21989203 1.0 0.20942098 0.20942098 0.20942098 1.0 0.19894994 0.19894994 0.19894994 1.0 0.18847889 0.18847889 0.18847889 1.0 0.17800784 0.17800784 0.17800784 1.0 0.16753679 0.16753679 0.16753679 1.0 0.15706574 0.15706574 0.15706574 1.0 0.14659469 0.14659469 0.14659469 1.0 0.13612364 0.13612364 0.13612364 1.0 0.12565259 0.12565259 0.12565259 1.0 0.11518154 0.11518154 0.11518154 1.0 0.10471049 0.10471049 0.10471049 1.0 0.09423944 0.09423944 0.09423944 1.0 0.08376839 0.08376839 0.08376839 1.0 0.07329734 0.07329734 0.07329734 1.0 0.06282630 0.06282630 0.06282630 1.0 0.05235525 0.05235525 0.05235525 1.0 0.04188420 0.04188420 0.04188420 1.0 0.03141315 0.03141315 0.03141315 1.0 0.02094210 0.02094210 0.02094210 1.0 0.01047105 0.01047105 0.01047105 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02272727 -0.02272727 0.00000000 1.0 0.04545455 -0.04545455 0.00000000 1.0 0.06818182 -0.06818182 0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.11363636 -0.11363636 0.00000000 1.0 0.13636364 -0.13636364 0.00000000 1.0 0.15909091 -0.15909091 0.00000000 1.0 0.18181818 -0.18181818 0.00000000 1.0 0.20454545 -0.20454545 -0.00000000 1.0 0.22727273 -0.22727273 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.27272727 -0.27272727 0.00000000 1.0 0.29545455 -0.29545455 -0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.34090909 -0.34090909 0.00000000 1.0 0.36363636 -0.36363636 0.00000000 1.0 0.38636364 -0.38636364 0.00000000 1.0 0.40909091 -0.40909091 -0.00000000 1.0 0.43181818 -0.43181818 0.00000000 1.0 0.45454545 -0.45454545 0.00000000 1.0 0.47727273 -0.47727273 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50813403 -0.49186597 -0.02758026 1.0 0.51626805 -0.48373195 -0.05516052 1.0 0.52440208 -0.47559792 -0.08274078 1.0 0.53253610 -0.46746390 -0.11032104 1.0 0.54067013 -0.45932987 -0.13790130 1.0 0.54880415 -0.45119585 -0.16548156 1.0 0.55693818 -0.44306182 -0.19306182 1.0 0.56507221 -0.43492779 -0.22064208 1.0 0.57320623 -0.42679377 -0.24822234 1.0 0.58134026 -0.41865974 -0.27580260 1.0 0.58947428 -0.41052572 -0.30338286 1.0 0.59760831 -0.40239169 -0.33096312 1.0 0.60574233 -0.39425767 -0.35854338 1.0 0.61387636 -0.38612364 -0.38612364 1.0 0.61387636 -0.38612364 -0.38612364 1.0 0.62422876 -0.37577124 -0.37577124 1.0 0.63458115 -0.36541885 -0.36541885 1.0 0.64493355 -0.35506645 -0.35506645 1.0 0.65528595 -0.34471405 -0.34471405 1.0 0.66563834 -0.33436166 -0.33436166 1.0 0.67599074 -0.32400926 -0.32400926 1.0 0.68634313 -0.31365687 -0.31365687 1.0 0.69669553 -0.30330447 -0.30330447 1.0 0.70704793 -0.29295207 -0.29295207 1.0 0.71740032 -0.28259968 -0.28259968 1.0 0.72775272 -0.27224728 -0.27224728 1.0 0.72775272 -0.27224728 -0.27224728 1.0 0.71351818 -0.25523182 -0.25523182 1.0 0.69928363 -0.23821637 -0.23821637 1.0 0.68504909 -0.22120091 -0.22120091 1.0 0.67081454 -0.20418546 -0.20418546 1.0 0.65658000 -0.18717000 -0.18717000 1.0 0.64234545 -0.17015455 -0.17015455 1.0 0.62811091 -0.15313909 -0.15313909 1.0 0.61387636 -0.13612364 -0.13612364 1.0 0.59964182 -0.11910818 -0.11910818 1.0 0.58540727 -0.10209273 -0.10209273 1.0 0.57117273 -0.08507727 -0.08507727 1.0 0.55693818 -0.06806182 -0.06806182 1.0 0.54270364 -0.05104636 -0.05104636 1.0 0.52846909 -0.03403091 -0.03403091 1.0 0.51423455 -0.01701545 -0.01701545 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.02272727 0.02272727 1.0 0.50000000 -0.04545455 0.04545455 1.0 0.50000000 -0.06818182 0.06818182 1.0 0.50000000 -0.09090909 0.09090909 1.0 0.50000000 -0.11363636 0.11363636 1.0 0.50000000 -0.13636364 0.13636364 1.0 0.50000000 -0.15909091 0.15909091 1.0 0.50000000 -0.18181818 0.18181818 1.0 0.50000000 -0.20454545 0.20454545 1.0 0.50000000 -0.22727273 0.22727273 1.0 0.50000000 -0.25000000 0.25000000 1.0 0.50000000 -0.27272727 0.27272727 1.0 0.50000000 -0.29545455 0.29545455 1.0 0.50000000 -0.31818182 0.31818182 1.0 0.50000000 -0.34090909 0.34090909 1.0 0.50000000 -0.36363636 0.36363636 1.0 0.50000000 -0.38636364 0.38636364 1.0 0.50000000 -0.40909091 0.40909091 1.0 0.50000000 -0.43181818 0.43181818 1.0 0.50000000 -0.45454545 0.45454545 1.0 0.50000000 -0.47727273 0.47727273 1.0 0.50000000 -0.50000000 0.50000000 1.0