! Pwscf input file created with ciftopw.py ! Compound: As2Ir &control calculation = 'bands' prefix = 'As2Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4738492874112996 celldm(2) = 0.9972330648747467 celldm(3) = 1.0143287711843469 celldm(4) = 0.3938937832371416 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 57.00000000 ecutrho = 320.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23214286 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.33928571 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.41071429 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.48214286 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01908612 0.50764679 1.0 0.00000000 0.03817225 0.51529357 1.0 0.00000000 0.05725837 0.52294036 1.0 0.00000000 0.07634450 0.53058714 1.0 0.00000000 0.09543062 0.53823393 1.0 0.00000000 0.11451675 0.54588072 1.0 0.00000000 0.13360287 0.55352750 1.0 0.00000000 0.15268899 0.56117429 1.0 0.00000000 0.17177512 0.56882108 1.0 0.00000000 0.19086124 0.57646786 1.0 0.00000000 0.20994737 0.58411465 1.0 0.00000000 0.22903349 0.59176143 1.0 0.00000000 0.24811962 0.59940822 1.0 0.00000000 0.26720574 0.60705501 1.0 0.00000000 0.28629186 0.61470179 1.0 0.00000000 0.30537799 0.62234858 1.0 0.00000000 0.32446411 0.62999537 1.0 0.00000000 0.34355024 0.63764215 1.0 0.00000000 0.36263636 0.64528894 1.0 0.00000000 0.36263636 0.64528894 1.0 0.00000000 0.37244805 0.63491116 1.0 0.00000000 0.38225974 0.62453338 1.0 0.00000000 0.39207143 0.61415559 1.0 0.00000000 0.40188312 0.60377781 1.0 0.00000000 0.41169480 0.59340003 1.0 0.00000000 0.42150649 0.58302225 1.0 0.00000000 0.43131818 0.57264447 1.0 0.00000000 0.44112987 0.56226669 1.0 0.00000000 0.45094156 0.55188891 1.0 0.00000000 0.46075325 0.54151113 1.0 0.00000000 0.47056493 0.53113334 1.0 0.00000000 0.48037662 0.52075556 1.0 0.00000000 0.49018831 0.51037778 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 0.50981169 0.48962222 1.0 0.50000000 0.51962338 0.47924444 1.0 0.50000000 0.52943507 0.46886666 1.0 0.50000000 0.53924675 0.45848887 1.0 0.50000000 0.54905844 0.44811109 1.0 0.50000000 0.55887013 0.43773331 1.0 0.50000000 0.56868182 0.42735553 1.0 0.50000000 0.57849351 0.41697775 1.0 0.50000000 0.58830520 0.40659997 1.0 0.50000000 0.59811688 0.39622219 1.0 0.50000000 0.60792857 0.38584441 1.0 0.50000000 0.61774026 0.37546662 1.0 0.50000000 0.62755195 0.36508884 1.0 0.50000000 0.63736364 0.35471106 1.0 0.50000000 0.63736364 0.35471106 1.0 0.50000000 0.63013397 0.33604206 1.0 0.50000000 0.62290431 0.31737306 1.0 0.50000000 0.61567464 0.29870405 1.0 0.50000000 0.60844498 0.28003505 1.0 0.50000000 0.60121531 0.26136605 1.0 0.50000000 0.59398565 0.24269704 1.0 0.50000000 0.58675598 0.22402804 1.0 0.50000000 0.57952632 0.20535904 1.0 0.50000000 0.57229665 0.18669003 1.0 0.50000000 0.56506699 0.16802103 1.0 0.50000000 0.55783732 0.14935203 1.0 0.50000000 0.55060766 0.13068302 1.0 0.50000000 0.54337799 0.11201402 1.0 0.50000000 0.53614833 0.09334502 1.0 0.50000000 0.52891866 0.07467601 1.0 0.50000000 0.52168900 0.05600701 1.0 0.50000000 0.51445933 0.03733801 1.0 0.50000000 0.50722967 0.01866900 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 0.50722967 0.01866900 1.0 0.00000000 0.51445933 0.03733801 1.0 0.00000000 0.52168900 0.05600701 1.0 0.00000000 0.52891866 0.07467601 1.0 0.00000000 0.53614833 0.09334502 1.0 0.00000000 0.54337799 0.11201402 1.0 0.00000000 0.55060766 0.13068302 1.0 0.00000000 0.55783732 0.14935203 1.0 0.00000000 0.56506699 0.16802103 1.0 0.00000000 0.57229665 0.18669003 1.0 0.00000000 0.57952632 0.20535904 1.0 0.00000000 0.58675598 0.22402804 1.0 0.00000000 0.59398565 0.24269704 1.0 0.00000000 0.60121531 0.26136605 1.0 0.00000000 0.60844498 0.28003505 1.0 0.00000000 0.61567464 0.29870405 1.0 0.00000000 0.62290431 0.31737306 1.0 0.00000000 0.63013397 0.33604206 1.0 0.00000000 0.63736364 0.35471106 1.0 0.50000000 0.36263636 0.64528894 1.0 0.50000000 0.34355024 0.63764215 1.0 0.50000000 0.32446411 0.62999537 1.0 0.50000000 0.30537799 0.62234858 1.0 0.50000000 0.28629186 0.61470179 1.0 0.50000000 0.26720574 0.60705501 1.0 0.50000000 0.24811962 0.59940822 1.0 0.50000000 0.22903349 0.59176143 1.0 0.50000000 0.20994737 0.58411465 1.0 0.50000000 0.19086124 0.57646786 1.0 0.50000000 0.17177512 0.56882108 1.0 0.50000000 0.15268899 0.56117429 1.0 0.50000000 0.13360287 0.55352750 1.0 0.50000000 0.11451675 0.54588072 1.0 0.50000000 0.09543062 0.53823393 1.0 0.50000000 0.07634450 0.53058714 1.0 0.50000000 0.05725837 0.52294036 1.0 0.50000000 0.03817225 0.51529357 1.0 0.50000000 0.01908612 0.50764679 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48214286 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 0.00000000 0.44642857 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.41071429 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.33928571 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.30357143 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.26785714 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23214286 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.19642857 1.0 0.50000000 0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.16071429 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.08928571 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.05357143 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.01785714 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