! Pwscf input file created with ciftopw.py ! Compound: ZrBr2 &control calculation = 'bands' prefix = 'ZrBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9059747584225946 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.2971024819229361 celldm(5) = -0.2971024819229361 celldm(6) = -0.2971024819229364 nat = 18 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 199 0.00000000 0.00000000 0.00000000 1.0 0.01376695 -0.02194734 0.01376695 1.0 0.02753390 -0.04389467 0.02753390 1.0 0.04130085 -0.06584201 0.04130085 1.0 0.05506779 -0.08778935 0.05506779 1.0 0.06883474 -0.10973669 0.06883474 1.0 0.08260169 -0.13168402 0.08260169 1.0 0.09636864 -0.15363136 0.09636864 1.0 0.11013559 -0.17557870 0.11013559 1.0 0.12390254 -0.19752604 0.12390254 1.0 0.13766948 -0.21947337 0.13766948 1.0 0.15143643 -0.24142071 0.15143643 1.0 0.16520338 -0.26336805 0.16520338 1.0 0.17897033 -0.28531539 0.17897033 1.0 0.19273728 -0.30726272 0.19273728 1.0 0.20650423 -0.32921006 0.20650423 1.0 0.22027117 -0.35115740 0.22027117 1.0 0.23403812 -0.37310474 0.23403812 1.0 0.24780507 -0.39505207 0.24780507 1.0 0.26157202 -0.41699941 0.26157202 1.0 0.27533897 -0.43894675 0.27533897 1.0 0.28910592 -0.46089408 0.28910592 1.0 0.30287286 -0.48284142 0.30287286 1.0 0.31663981 -0.50478876 0.31663981 1.0 0.33040676 -0.52673610 0.33040676 1.0 0.34417371 -0.54868343 0.34417371 1.0 0.35794066 -0.57063077 0.35794066 1.0 0.37170761 -0.59257811 0.37170761 1.0 0.38547455 -0.61452545 0.38547455 1.0 0.38547455 -0.61452545 0.38547455 1.0 0.39501834 -0.60498166 0.39501834 1.0 0.40456213 -0.59543787 0.40456213 1.0 0.41410592 -0.58589408 0.41410592 1.0 0.42364970 -0.57635030 0.42364970 1.0 0.43319349 -0.56680651 0.43319349 1.0 0.44273728 -0.55726272 0.44273728 1.0 0.45228106 -0.54771894 0.45228106 1.0 0.46182485 -0.53817515 0.46182485 1.0 0.47136864 -0.52863136 0.47136864 1.0 0.48091243 -0.51908757 0.48091243 1.0 0.49045621 -0.50954379 0.49045621 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49210169 -0.47341555 0.49210169 1.0 0.48420339 -0.44683110 0.48420339 1.0 0.47630508 -0.42024664 0.47630508 1.0 0.46840677 -0.39366219 0.46840677 1.0 0.46050847 -0.36707774 0.46050847 1.0 0.45261016 -0.34049329 0.45261016 1.0 0.44471185 -0.31390884 0.44471185 1.0 0.43681355 -0.28732438 0.43681355 1.0 0.42891524 -0.26073993 0.42891524 1.0 0.42101693 -0.23415548 0.42101693 1.0 0.41311863 -0.20757103 0.41311863 1.0 0.40522032 -0.18098658 0.40522032 1.0 0.39732201 -0.15440212 0.39732201 1.0 0.38942371 -0.12781767 0.38942371 1.0 0.38152540 -0.10123322 0.38152540 1.0 0.37362709 -0.07464877 0.37362709 1.0 0.36572879 -0.04806432 0.36572879 1.0 0.35783048 -0.02147986 0.35783048 1.0 0.34993217 0.00510459 0.34993217 1.0 0.34203387 0.03168904 0.34203387 1.0 0.33413556 0.05827349 0.33413556 1.0 0.32623725 0.08485794 0.32623725 1.0 0.31833895 0.11144240 0.31833895 1.0 0.31044064 0.13802685 0.31044064 1.0 0.30254233 0.16461130 0.30254233 1.0 0.29464403 0.19119575 0.29464403 1.0 0.28674572 0.21778020 0.28674572 1.0 0.27884741 0.24436465 0.27884741 1.0 0.27094911 0.27094911 0.27094911 1.0 0.27094911 0.27094911 0.27094911 1.0 0.26127235 0.26127235 0.26127235 1.0 0.25159560 0.25159560 0.25159560 1.0 0.24191885 0.24191885 0.24191885 1.0 0.23224209 0.23224209 0.23224209 1.0 0.22256534 0.22256534 0.22256534 1.0 0.21288858 0.21288858 0.21288858 1.0 0.20321183 0.20321183 0.20321183 1.0 0.19353508 0.19353508 0.19353508 1.0 0.18385832 0.18385832 0.18385832 1.0 0.17418157 0.17418157 0.17418157 1.0 0.16450481 0.16450481 0.16450481 1.0 0.15482806 0.15482806 0.15482806 1.0 0.14515131 0.14515131 0.14515131 1.0 0.13547455 0.13547455 0.13547455 1.0 0.12579780 0.12579780 0.12579780 1.0 0.11612105 0.11612105 0.11612105 1.0 0.10644429 0.10644429 0.10644429 1.0 0.09676754 0.09676754 0.09676754 1.0 0.08709078 0.08709078 0.08709078 1.0 0.07741403 0.07741403 0.07741403 1.0 0.06773728 0.06773728 0.06773728 1.0 0.05806052 0.05806052 0.05806052 1.0 0.04838377 0.04838377 0.04838377 1.0 0.03870702 0.03870702 0.03870702 1.0 0.02903026 0.02903026 0.02903026 1.0 0.01935351 0.01935351 0.01935351 1.0 0.00967675 0.00967675 0.00967675 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02083333 -0.02083333 0.00000000 1.0 0.04166667 -0.04166667 0.00000000 1.0 0.06250000 -0.06250000 0.00000000 1.0 0.08333333 -0.08333333 0.00000000 1.0 0.10416667 -0.10416667 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.14583333 -0.14583333 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.18750000 -0.18750000 0.00000000 1.0 0.20833333 -0.20833333 0.00000000 1.0 0.22916667 -0.22916667 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.27083333 -0.27083333 0.00000000 1.0 0.29166667 -0.29166667 0.00000000 1.0 0.31250000 -0.31250000 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.35416667 -0.35416667 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.39583333 -0.39583333 0.00000000 1.0 0.41666667 -0.41666667 0.00000000 1.0 0.43750000 -0.43750000 0.00000000 1.0 0.45833333 -0.45833333 0.00000000 1.0 0.47916667 -0.47916667 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50763503 -0.49236497 -0.02569830 1.0 0.51527006 -0.48472994 -0.05139661 1.0 0.52290509 -0.47709491 -0.07709491 1.0 0.53054012 -0.46945988 -0.10279321 1.0 0.53817515 -0.46182485 -0.12849152 1.0 0.54581018 -0.45418982 -0.15418982 1.0 0.55344521 -0.44655479 -0.17988812 1.0 0.56108024 -0.43891976 -0.20558643 1.0 0.56871527 -0.43128473 -0.23128473 1.0 0.57635030 -0.42364970 -0.25698304 1.0 0.58398533 -0.41601467 -0.28268134 1.0 0.59162036 -0.40837964 -0.30837964 1.0 0.59925539 -0.40074461 -0.33407795 1.0 0.60689042 -0.39310958 -0.35977625 1.0 0.61452545 -0.38547455 -0.38547455 1.0 0.61452545 -0.38547455 -0.38547455 1.0 0.62406923 -0.37593077 -0.37593077 1.0 0.63361302 -0.36638698 -0.36638698 1.0 0.64315681 -0.35684319 -0.35684319 1.0 0.65270060 -0.34729940 -0.34729940 1.0 0.66224438 -0.33775562 -0.33775562 1.0 0.67178817 -0.32821183 -0.32821183 1.0 0.68133196 -0.31866804 -0.31866804 1.0 0.69087574 -0.30912426 -0.30912426 1.0 0.70041953 -0.29958047 -0.29958047 1.0 0.70996332 -0.29003668 -0.29003668 1.0 0.71950711 -0.28049289 -0.28049289 1.0 0.72905089 -0.27094911 -0.27094911 1.0 0.72905089 -0.27094911 -0.27094911 1.0 0.71632584 -0.25589638 -0.25589638 1.0 0.70360079 -0.24084365 -0.24084365 1.0 0.69087574 -0.22579092 -0.22579092 1.0 0.67815069 -0.21073819 -0.21073819 1.0 0.66542565 -0.19568547 -0.19568547 1.0 0.65270060 -0.18063274 -0.18063274 1.0 0.63997555 -0.16558001 -0.16558001 1.0 0.62725050 -0.15052728 -0.15052728 1.0 0.61452545 -0.13547455 -0.13547455 1.0 0.60180040 -0.12042183 -0.12042183 1.0 0.58907535 -0.10536910 -0.10536910 1.0 0.57635030 -0.09031637 -0.09031637 1.0 0.56362525 -0.07526364 -0.07526364 1.0 0.55090020 -0.06021091 -0.06021091 1.0 0.53817515 -0.04515818 -0.04515818 1.0 0.52545010 -0.03010546 -0.03010546 1.0 0.51272505 -0.01505273 -0.01505273 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.02083333 0.02083333 1.0 0.50000000 -0.04166667 0.04166667 1.0 0.50000000 -0.06250000 0.06250000 1.0 0.50000000 -0.08333333 0.08333333 1.0 0.50000000 -0.10416667 0.10416667 1.0 0.50000000 -0.12500000 0.12500000 1.0 0.50000000 -0.14583333 0.14583333 1.0 0.50000000 -0.16666667 0.16666667 1.0 0.50000000 -0.18750000 0.18750000 1.0 0.50000000 -0.20833333 0.20833333 1.0 0.50000000 -0.22916667 0.22916667 1.0 0.50000000 -0.25000000 0.25000000 1.0 0.50000000 -0.27083333 0.27083333 1.0 0.50000000 -0.29166667 0.29166667 1.0 0.50000000 -0.31250000 0.31250000 1.0 0.50000000 -0.33333333 0.33333333 1.0 0.50000000 -0.35416667 0.35416667 1.0 0.50000000 -0.37500000 0.37500000 1.0 0.50000000 -0.39583333 0.39583333 1.0 0.50000000 -0.41666667 0.41666667 1.0 0.50000000 -0.43750000 0.43750000 1.0 0.50000000 -0.45833333 0.45833333 1.0 0.50000000 -0.47916667 0.47916667 1.0 0.50000000 -0.50000000 0.50000000 1.0