! Pwscf input file created with ciftopw.py ! Compound: NiBr2 &control calculation = 'bands' prefix = 'NiBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2458162646115856 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8349641590614491 celldm(5) = 0.8349641590614491 celldm(6) = 0.8349641590614489 nat = 3 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 329 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.00000000 -0.00000000 1.0 0.02000000 0.00000000 -0.00000000 1.0 0.03000000 -0.00000000 -0.00000000 1.0 0.04000000 0.00000000 -0.00000000 1.0 0.05000000 0.00000000 -0.00000000 1.0 0.06000000 -0.00000000 -0.00000000 1.0 0.07000000 -0.00000000 0.00000000 1.0 0.08000000 0.00000000 -0.00000000 1.0 0.09000000 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.11000000 0.00000000 -0.00000000 1.0 0.12000000 -0.00000000 -0.00000000 1.0 0.13000000 -0.00000000 -0.00000000 1.0 0.14000000 -0.00000000 0.00000000 1.0 0.15000000 -0.00000000 -0.00000000 1.0 0.16000000 0.00000000 -0.00000000 1.0 0.17000000 -0.00000000 -0.00000000 1.0 0.18000000 0.00000000 -0.00000000 1.0 0.19000000 -0.00000000 -0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.21000000 -0.00000000 -0.00000000 1.0 0.22000000 0.00000000 -0.00000000 1.0 0.23000000 -0.00000000 -0.00000000 1.0 0.24000000 -0.00000000 -0.00000000 1.0 0.25000000 0.00000000 -0.00000000 1.0 0.26000000 -0.00000000 -0.00000000 1.0 0.27000000 -0.00000000 0.00000000 1.0 0.28000000 -0.00000000 0.00000000 1.0 0.29000000 0.00000000 -0.00000000 1.0 0.30000000 -0.00000000 -0.00000000 1.0 0.31000000 -0.00000000 -0.00000000 1.0 0.32000000 0.00000000 -0.00000000 1.0 0.33000000 -0.00000000 -0.00000000 1.0 0.34000000 -0.00000000 -0.00000000 1.0 0.35000000 -0.00000000 0.00000000 1.0 0.36000000 0.00000000 -0.00000000 1.0 0.37000000 -0.00000000 0.00000000 1.0 0.38000000 -0.00000000 -0.00000000 1.0 0.39000000 -0.00000000 0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.41000000 0.00000000 0.00000000 1.0 0.42000000 -0.00000000 -0.00000000 1.0 0.43000000 -0.00000000 0.00000000 1.0 0.44000000 0.00000000 -0.00000000 1.0 0.45000000 -0.00000000 0.00000000 1.0 0.46000000 -0.00000000 -0.00000000 1.0 0.47000000 -0.00000000 -0.00000000 1.0 0.48000000 -0.00000000 -0.00000000 1.0 0.49000000 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00585222 -0.00585222 1.0 0.50000000 0.01170443 -0.01170443 1.0 0.50000000 0.01755665 -0.01755665 1.0 0.50000000 0.02340887 -0.02340887 1.0 0.50000000 0.02926109 -0.02926109 1.0 0.50000000 0.03511330 -0.03511330 1.0 0.50000000 0.04096552 -0.04096552 1.0 0.50000000 0.04681774 -0.04681774 1.0 0.50000000 0.05266995 -0.05266995 1.0 0.50000000 0.05852217 -0.05852217 1.0 0.50000000 0.06437439 -0.06437439 1.0 0.50000000 0.07022660 -0.07022660 1.0 0.50000000 0.07607882 -0.07607882 1.0 0.50000000 0.08193104 -0.08193104 1.0 0.50000000 0.08778326 -0.08778326 1.0 0.50000000 0.09363547 -0.09363547 1.0 0.50000000 0.09948769 -0.09948769 1.0 0.50000000 0.10533991 -0.10533991 1.0 0.50000000 0.11119212 -0.11119212 1.0 0.50000000 0.11704434 -0.11704434 1.0 0.50000000 0.12289656 -0.12289656 1.0 0.50000000 0.12874877 -0.12874877 1.0 0.50000000 0.13460099 -0.13460099 1.0 0.50000000 0.14045321 -0.14045321 1.0 0.50000000 0.14630543 -0.14630543 1.0 0.50000000 0.15215764 -0.15215764 1.0 0.50000000 0.15800986 -0.15800986 1.0 0.50000000 0.16386208 -0.16386208 1.0 0.50000000 0.16971429 -0.16971429 1.0 0.50000000 0.17556651 -0.17556651 1.0 0.50000000 0.18141873 -0.18141873 1.0 0.50000000 0.18727095 -0.18727095 1.0 0.81272905 0.50000000 0.18727095 1.0 0.80682851 0.50000000 0.19317149 1.0 0.80092796 0.50000000 0.19907204 1.0 0.79502741 0.50000000 0.20497259 1.0 0.78912686 0.50000000 0.21087314 1.0 0.78322631 0.50000000 0.21677369 1.0 0.77732577 0.50000000 0.22267423 1.0 0.77142522 0.50000000 0.22857478 1.0 0.76552467 0.50000000 0.23447533 1.0 0.75962412 0.50000000 0.24037588 1.0 0.75372357 0.50000000 0.24627643 1.0 0.74782302 0.50000000 0.25217698 1.0 0.74192248 0.50000000 0.25807752 1.0 0.73602193 0.50000000 0.26397807 1.0 0.73012138 0.50000000 0.26987862 1.0 0.72422083 0.50000000 0.27577917 1.0 0.71832028 0.50000000 0.28167972 1.0 0.71241974 0.50000000 0.28758026 1.0 0.70651919 0.50000000 0.29348081 1.0 0.70061864 0.50000000 0.29938136 1.0 0.69471809 0.50000000 0.30528191 1.0 0.68881754 0.50000000 0.31118246 1.0 0.68291699 0.50000000 0.31708301 1.0 0.67701645 0.50000000 0.32298355 1.0 0.67111590 0.50000000 0.32888410 1.0 0.66521535 0.50000000 0.33478465 1.0 0.65931480 0.50000000 0.34068520 1.0 0.65341425 0.50000000 0.34658575 1.0 0.64751371 0.50000000 0.35248629 1.0 0.64161316 0.50000000 0.35838684 1.0 0.63571261 0.50000000 0.36428739 1.0 0.62981206 0.50000000 0.37018794 1.0 0.62391151 0.50000000 0.37608849 1.0 0.61801096 0.50000000 0.38198904 1.0 0.61211042 0.50000000 0.38788958 1.0 0.60620987 0.50000000 0.39379013 1.0 0.60030932 0.50000000 0.39969068 1.0 0.59440877 0.50000000 0.40559123 1.0 0.58850822 0.50000000 0.41149178 1.0 0.58260767 0.50000000 0.41739233 1.0 0.57670713 0.50000000 0.42329287 1.0 0.57080658 0.50000000 0.42919342 1.0 0.56490603 0.50000000 0.43509397 1.0 0.55900548 0.50000000 0.44099452 1.0 0.55310493 0.50000000 0.44689507 1.0 0.54720439 0.50000000 0.45279561 1.0 0.54130384 0.50000000 0.45869616 1.0 0.53540329 0.50000000 0.46459671 1.0 0.52950274 0.50000000 0.47049726 1.0 0.52360219 0.50000000 0.47639781 1.0 0.51770164 0.50000000 0.48229836 1.0 0.51180110 0.50000000 0.48819890 1.0 0.50590055 0.50000000 0.49409945 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48076923 0.48076923 0.48076923 1.0 0.46153846 0.46153846 0.46153846 1.0 0.44230769 0.44230769 0.44230769 1.0 0.42307692 0.42307692 0.42307692 1.0 0.40384615 0.40384615 0.40384615 1.0 0.38461538 0.38461538 0.38461538 1.0 0.36538462 0.36538462 0.36538462 1.0 0.34615385 0.34615385 0.34615385 1.0 0.32692308 0.32692308 0.32692308 1.0 0.30769231 0.30769231 0.30769231 1.0 0.28846154 0.28846154 0.28846154 1.0 0.26923077 0.26923077 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23076923 0.23076923 0.23076923 1.0 0.21153846 0.21153846 0.21153846 1.0 0.19230769 0.19230769 0.19230769 1.0 0.17307692 0.17307692 0.17307692 1.0 0.15384615 0.15384615 0.15384615 1.0 0.13461538 0.13461538 0.13461538 1.0 0.11538462 0.11538462 0.11538462 1.0 0.09615385 0.09615385 0.09615385 1.0 0.07692308 0.07692308 0.07692308 1.0 0.05769231 0.05769231 0.05769231 1.0 0.03846154 0.03846154 0.03846154 1.0 0.01923077 0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00592475 -0.00000000 -0.00592475 1.0 0.01184950 -0.00000000 -0.01184950 1.0 0.01777425 -0.00000000 -0.01777425 1.0 0.02369900 -0.00000000 -0.02369900 1.0 0.02962375 0.00000000 -0.02962375 1.0 0.03554850 -0.00000000 -0.03554850 1.0 0.04147325 0.00000000 -0.04147325 1.0 0.04739800 -0.00000000 -0.04739800 1.0 0.05332275 -0.00000000 -0.05332275 1.0 0.05924750 0.00000000 -0.05924750 1.0 0.06517224 0.00000000 -0.06517224 1.0 0.07109699 -0.00000000 -0.07109699 1.0 0.07702174 -0.00000000 -0.07702174 1.0 0.08294649 0.00000000 -0.08294649 1.0 0.08887124 0.00000000 -0.08887124 1.0 0.09479599 -0.00000000 -0.09479599 1.0 0.10072074 0.00000000 -0.10072074 1.0 0.10664549 -0.00000000 -0.10664549 1.0 0.11257024 -0.00000000 -0.11257024 1.0 0.11849499 0.00000000 -0.11849499 1.0 0.12441974 -0.00000000 -0.12441974 1.0 0.13034449 0.00000000 -0.13034449 1.0 0.13626924 0.00000000 -0.13626924 1.0 0.14219399 -0.00000000 -0.14219399 1.0 0.14811874 -0.00000000 -0.14811874 1.0 0.15404349 -0.00000000 -0.15404349 1.0 0.15996824 0.00000000 -0.15996824 1.0 0.16589299 0.00000000 -0.16589299 1.0 0.17181774 -0.00000000 -0.17181774 1.0 0.17774249 0.00000000 -0.17774249 1.0 0.18366724 -0.00000000 -0.18366724 1.0 0.18959198 -0.00000000 -0.18959198 1.0 0.19551673 -0.00000000 -0.19551673 1.0 0.20144148 0.00000000 -0.20144148 1.0 0.20736623 -0.00000000 -0.20736623 1.0 0.21329098 -0.00000000 -0.21329098 1.0 0.21921573 -0.00000000 -0.21921573 1.0 0.22514048 -0.00000000 -0.22514048 1.0 0.23106523 -0.00000000 -0.23106523 1.0 0.23698998 0.00000000 -0.23698998 1.0 0.24291473 -0.00000000 -0.24291473 1.0 0.24883948 -0.00000000 -0.24883948 1.0 0.25476423 -0.00000000 -0.25476423 1.0 0.26068898 0.00000000 -0.26068898 1.0 0.26661373 -0.00000000 -0.26661373 1.0 0.27253848 0.00000000 -0.27253848 1.0 0.27846323 -0.00000000 -0.27846323 1.0 0.28438798 -0.00000000 -0.28438798 1.0 0.29031273 0.00000000 -0.29031273 1.0 0.29623748 -0.00000000 -0.29623748 1.0 0.30216223 0.00000000 -0.30216223 1.0 0.30808698 -0.00000000 -0.30808698 1.0 0.31401173 0.00000000 -0.31401173 1.0 0.31993647 0.00000000 -0.31993647 1.0 0.32586122 -0.00000000 -0.32586122 1.0 0.33178597 0.00000000 -0.33178597 1.0 0.33771072 0.00000000 -0.33771072 1.0 0.34363547 -0.00000000 -0.34363547 1.0 0.65636453 0.34363547 -0.00000000 1.0 0.65057325 0.34942675 -0.00000000 1.0 0.64478197 0.35521803 -0.00000000 1.0 0.63899069 0.36100931 -0.00000000 1.0 0.63319941 0.36680059 -0.00000000 1.0 0.62740813 0.37259187 -0.00000000 1.0 0.62161685 0.37838315 -0.00000000 1.0 0.61582558 0.38417442 -0.00000000 1.0 0.61003430 0.38996570 -0.00000000 1.0 0.60424302 0.39575698 -0.00000000 1.0 0.59845174 0.40154826 -0.00000000 1.0 0.59266046 0.40733954 -0.00000000 1.0 0.58686918 0.41313082 -0.00000000 1.0 0.58107790 0.41892210 -0.00000000 1.0 0.57528662 0.42471338 -0.00000000 1.0 0.56949535 0.43050465 -0.00000000 1.0 0.56370407 0.43629593 -0.00000000 1.0 0.55791279 0.44208721 -0.00000000 1.0 0.55212151 0.44787849 -0.00000000 1.0 0.54633023 0.45366977 -0.00000000 1.0 0.54053895 0.45946105 -0.00000000 1.0 0.53474767 0.46525233 -0.00000000 1.0 0.52895639 0.47104361 -0.00000000 1.0 0.52316512 0.47683488 -0.00000000 1.0 0.51737384 0.48262616 -0.00000000 1.0 0.51158256 0.48841744 -0.00000000 1.0 0.50579128 0.49420872 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51563645 0.51563645 0.01872709 1.0 0.53127291 0.53127291 0.03745419 1.0 0.54690936 0.54690936 0.05618128 1.0 0.56254581 0.56254581 0.07490838 1.0 0.57818226 0.57818226 0.09363547 1.0 0.59381872 0.59381872 0.11236257 1.0 0.60945517 0.60945517 0.13108966 1.0 0.62509162 0.62509162 0.14981676 1.0 0.64072807 0.64072807 0.16854385 1.0 0.65636453 0.65636453 0.18727095 1.0 0.65636453 0.65636453 0.18727095 1.0 0.65296530 0.65296530 0.19406940 1.0 0.64956607 0.64956607 0.20086786 1.0 0.64616684 0.64616684 0.20766632 1.0 0.64276761 0.64276761 0.21446478 1.0 0.63936838 0.63936838 0.22126323 1.0 0.63596915 0.63596915 0.22806169 1.0 0.63256993 0.63256993 0.23486015 1.0 0.62917070 0.62917070 0.24165861 1.0 0.62577147 0.62577147 0.24845706 1.0 0.62237224 0.62237224 0.25525552 1.0 0.61897301 0.61897301 0.26205398 1.0 0.61557378 0.61557378 0.26885244 1.0 0.61217455 0.61217455 0.27565090 1.0 0.60877532 0.60877532 0.28244935 1.0 0.60537609 0.60537609 0.28924781 1.0 0.60197687 0.60197687 0.29604627 1.0 0.59857764 0.59857764 0.30284473 1.0 0.59517841 0.59517841 0.30964318 1.0 0.59177918 0.59177918 0.31644164 1.0 0.58837995 0.58837995 0.32324010 1.0 0.58498072 0.58498072 0.33003856 1.0 0.58158149 0.58158149 0.33683701 1.0 0.57818226 0.57818226 0.34363547 1.0 0.57478303 0.57478303 0.35043393 1.0 0.57138381 0.57138381 0.35723239 1.0 0.56798458 0.56798458 0.36403085 1.0 0.56458535 0.56458535 0.37082930 1.0 0.56118612 0.56118612 0.37762776 1.0 0.55778689 0.55778689 0.38442622 1.0 0.55438766 0.55438766 0.39122468 1.0 0.55098843 0.55098843 0.39802313 1.0 0.54758920 0.54758920 0.40482159 1.0 0.54418998 0.54418998 0.41162005 1.0 0.54079075 0.54079075 0.41841851 1.0 0.53739152 0.53739152 0.42521697 1.0 0.53399229 0.53399229 0.43201542 1.0 0.53059306 0.53059306 0.43881388 1.0 0.52719383 0.52719383 0.44561234 1.0 0.52379460 0.52379460 0.45241080 1.0 0.52039537 0.52039537 0.45920925 1.0 0.51699614 0.51699614 0.46600771 1.0 0.51359692 0.51359692 0.47280617 1.0 0.51019769 0.51019769 0.47960463 1.0 0.50679846 0.50679846 0.48640308 1.0 0.50339923 0.50339923 0.49320154 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.51737384 0.01909086 0.01909086 1.0 0.53474767 0.03818172 0.03818172 1.0 0.55212151 0.05727258 0.05727258 1.0 0.56949535 0.07636344 0.07636344 1.0 0.58686918 0.09545430 0.09545430 1.0 0.60424302 0.11454516 0.11454516 1.0 0.62161685 0.13363602 0.13363602 1.0 0.63899069 0.15272688 0.15272688 1.0 0.65636453 0.17181774 0.17181774 1.0 0.67373836 0.19090860 0.19090860 1.0 0.69111220 0.20999946 0.20999946 1.0 0.70848604 0.22909032 0.22909032 1.0 0.72585987 0.24818117 0.24818117 1.0 0.74323371 0.26727203 0.26727203 1.0 0.76060755 0.28636289 0.28636289 1.0 0.77798138 0.30545375 0.30545375 1.0 0.79535522 0.32454461 0.32454461 1.0 0.81272905 0.34363547 0.34363547 1.0