! Pwscf input file created with ciftopw.py ! Compound: Ni(AgO)2 &control calculation = 'bands' prefix = 'NixAgOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4687907954950035 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9364065482117033 celldm(5) = 0.9364065482117033 celldm(6) = 0.9364065482117032 nat = 5 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 392 0.00000000 0.00000000 0.00000000 1.0 0.00793651 0.00000000 -0.00000000 1.0 0.01587302 0.00000000 -0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03174603 0.00000000 -0.00000000 1.0 0.03968254 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06349206 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.07936508 0.00000000 0.00000000 1.0 0.08730159 0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.10317460 0.00000000 -0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.11904762 0.00000000 -0.00000000 1.0 0.12698413 0.00000000 -0.00000000 1.0 0.13492063 -0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15079365 0.00000000 0.00000000 1.0 0.15873016 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17460317 0.00000000 0.00000000 1.0 0.18253968 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.19841270 0.00000000 -0.00000000 1.0 0.20634921 0.00000000 -0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23015873 0.00000000 -0.00000000 1.0 0.23809524 0.00000000 -0.00000000 1.0 0.24603175 -0.00000000 0.00000000 1.0 0.25396825 0.00000000 -0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.26984127 -0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29365079 0.00000000 0.00000000 1.0 0.30158730 0.00000000 0.00000000 1.0 0.30952381 0.00000000 -0.00000000 1.0 0.31746032 0.00000000 0.00000000 1.0 0.32539683 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34126984 0.00000000 0.00000000 1.0 0.34920635 0.00000000 0.00000000 1.0 0.35714286 0.00000000 -0.00000000 1.0 0.36507937 0.00000000 0.00000000 1.0 0.37301587 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.39682540 0.00000000 -0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.41269841 0.00000000 -0.00000000 1.0 0.42063492 0.00000000 -0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.43650794 -0.00000000 -0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45238095 0.00000000 -0.00000000 1.0 0.46031746 0.00000000 -0.00000000 1.0 0.46825397 0.00000000 0.00000000 1.0 0.47619048 0.00000000 -0.00000000 1.0 0.48412698 -0.00000000 -0.00000000 1.0 0.49206349 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00458014 -0.00458014 1.0 0.50000000 0.00916029 -0.00916029 1.0 0.50000000 0.01374043 -0.01374043 1.0 0.50000000 0.01832057 -0.01832057 1.0 0.50000000 0.02290071 -0.02290071 1.0 0.50000000 0.02748086 -0.02748086 1.0 0.50000000 0.03206100 -0.03206100 1.0 0.50000000 0.03664114 -0.03664114 1.0 0.50000000 0.04122129 -0.04122129 1.0 0.50000000 0.04580143 -0.04580143 1.0 0.50000000 0.05038157 -0.05038157 1.0 0.50000000 0.05496172 -0.05496172 1.0 0.50000000 0.05954186 -0.05954186 1.0 0.50000000 0.06412200 -0.06412200 1.0 0.50000000 0.06870214 -0.06870214 1.0 0.50000000 0.07328229 -0.07328229 1.0 0.50000000 0.07786243 -0.07786243 1.0 0.50000000 0.08244257 -0.08244257 1.0 0.50000000 0.08702272 -0.08702272 1.0 0.50000000 0.09160286 -0.09160286 1.0 0.50000000 0.09618300 -0.09618300 1.0 0.50000000 0.10076315 -0.10076315 1.0 0.50000000 0.10534329 -0.10534329 1.0 0.50000000 0.10992343 -0.10992343 1.0 0.50000000 0.11450357 -0.11450357 1.0 0.50000000 0.11908372 -0.11908372 1.0 0.50000000 0.12366386 -0.12366386 1.0 0.50000000 0.12824400 -0.12824400 1.0 0.50000000 0.13282415 -0.13282415 1.0 0.50000000 0.13740429 -0.13740429 1.0 0.50000000 0.14198443 -0.14198443 1.0 0.50000000 0.14656458 -0.14656458 1.0 0.50000000 0.15114472 -0.15114472 1.0 0.50000000 0.15572486 -0.15572486 1.0 0.50000000 0.16030500 -0.16030500 1.0 0.50000000 0.16488515 -0.16488515 1.0 0.50000000 0.16946529 -0.16946529 1.0 0.50000000 0.17404543 -0.17404543 1.0 0.82595457 0.50000000 0.17404543 1.0 0.82136366 0.50000000 0.17863634 1.0 0.81677275 0.50000000 0.18322725 1.0 0.81218184 0.50000000 0.18781816 1.0 0.80759093 0.50000000 0.19240907 1.0 0.80300002 0.50000000 0.19699998 1.0 0.79840911 0.50000000 0.20159089 1.0 0.79381820 0.50000000 0.20618180 1.0 0.78922729 0.50000000 0.21077271 1.0 0.78463638 0.50000000 0.21536362 1.0 0.78004547 0.50000000 0.21995453 1.0 0.77545456 0.50000000 0.22454544 1.0 0.77086365 0.50000000 0.22913635 1.0 0.76627274 0.50000000 0.23372726 1.0 0.76168184 0.50000000 0.23831816 1.0 0.75709093 0.50000000 0.24290907 1.0 0.75250002 0.50000000 0.24749998 1.0 0.74790911 0.50000000 0.25209089 1.0 0.74331820 0.50000000 0.25668180 1.0 0.73872729 0.50000000 0.26127271 1.0 0.73413638 0.50000000 0.26586362 1.0 0.72954547 0.50000000 0.27045453 1.0 0.72495456 0.50000000 0.27504544 1.0 0.72036365 0.50000000 0.27963635 1.0 0.71577274 0.50000000 0.28422726 1.0 0.71118183 0.50000000 0.28881817 1.0 0.70659092 0.50000000 0.29340908 1.0 0.70200001 0.50000000 0.29799999 1.0 0.69740910 0.50000000 0.30259090 1.0 0.69281819 0.50000000 0.30718181 1.0 0.68822729 0.50000000 0.31177271 1.0 0.68363638 0.50000000 0.31636362 1.0 0.67904547 0.50000000 0.32095453 1.0 0.67445456 0.50000000 0.32554544 1.0 0.66986365 0.50000000 0.33013635 1.0 0.66527274 0.50000000 0.33472726 1.0 0.66068183 0.50000000 0.33931817 1.0 0.65609092 0.50000000 0.34390908 1.0 0.65150001 0.50000000 0.34849999 1.0 0.64690910 0.50000000 0.35309090 1.0 0.64231819 0.50000000 0.35768181 1.0 0.63772728 0.50000000 0.36227272 1.0 0.63313637 0.50000000 0.36686363 1.0 0.62854546 0.50000000 0.37145454 1.0 0.62395455 0.50000000 0.37604545 1.0 0.61936364 0.50000000 0.38063636 1.0 0.61477273 0.50000000 0.38522727 1.0 0.61018183 0.50000000 0.38981817 1.0 0.60559092 0.50000000 0.39440908 1.0 0.60100001 0.50000000 0.39899999 1.0 0.59640910 0.50000000 0.40359090 1.0 0.59181819 0.50000000 0.40818181 1.0 0.58722728 0.50000000 0.41277272 1.0 0.58263637 0.50000000 0.41736363 1.0 0.57804546 0.50000000 0.42195454 1.0 0.57345455 0.50000000 0.42654545 1.0 0.56886364 0.50000000 0.43113636 1.0 0.56427273 0.50000000 0.43572727 1.0 0.55968182 0.50000000 0.44031818 1.0 0.55509091 0.50000000 0.44490909 1.0 0.55050000 0.50000000 0.44950000 1.0 0.54590909 0.50000000 0.45409091 1.0 0.54131818 0.50000000 0.45868182 1.0 0.53672728 0.50000000 0.46327272 1.0 0.53213637 0.50000000 0.46786363 1.0 0.52754546 0.50000000 0.47245454 1.0 0.52295455 0.50000000 0.47704545 1.0 0.51836364 0.50000000 0.48163636 1.0 0.51377273 0.50000000 0.48622727 1.0 0.50918182 0.50000000 0.49081818 1.0 0.50459091 0.50000000 0.49540909 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47500000 0.47500000 0.47500000 1.0 0.45000000 0.45000000 0.45000000 1.0 0.42500000 0.42500000 0.42500000 1.0 0.40000000 0.40000000 0.40000000 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35000000 0.35000000 0.35000000 1.0 0.32500000 0.32500000 0.32500000 1.0 0.30000000 0.30000000 0.30000000 1.0 0.27500000 0.27500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22500000 0.22500000 0.22500000 1.0 0.20000000 0.20000000 0.20000000 1.0 0.17500000 0.17500000 0.17500000 1.0 0.15000000 0.15000000 0.15000000 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10000000 0.10000000 0.10000000 1.0 0.07500000 0.07500000 0.07500000 1.0 0.05000000 0.05000000 0.05000000 1.0 0.02500000 0.02500000 0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00461675 -0.00000000 -0.00461675 1.0 0.00923350 -0.00000000 -0.00923350 1.0 0.01385025 0.00000000 -0.01385025 1.0 0.01846700 -0.00000000 -0.01846700 1.0 0.02308375 -0.00000000 -0.02308375 1.0 0.02770050 0.00000000 -0.02770050 1.0 0.03231725 0.00000000 -0.03231725 1.0 0.03693400 -0.00000000 -0.03693400 1.0 0.04155075 0.00000000 -0.04155075 1.0 0.04616750 -0.00000000 -0.04616750 1.0 0.05078424 0.00000000 -0.05078424 1.0 0.05540099 0.00000000 -0.05540099 1.0 0.06001774 0.00000000 -0.06001774 1.0 0.06463449 0.00000000 -0.06463449 1.0 0.06925124 0.00000000 -0.06925124 1.0 0.07386799 -0.00000000 -0.07386799 1.0 0.07848474 0.00000000 -0.07848474 1.0 0.08310149 0.00000000 -0.08310149 1.0 0.08771824 0.00000000 -0.08771824 1.0 0.09233499 -0.00000000 -0.09233499 1.0 0.09695174 0.00000000 -0.09695174 1.0 0.10156849 0.00000000 -0.10156849 1.0 0.10618524 0.00000000 -0.10618524 1.0 0.11080199 0.00000000 -0.11080199 1.0 0.11541874 -0.00000000 -0.11541874 1.0 0.12003549 0.00000000 -0.12003549 1.0 0.12465224 0.00000000 -0.12465224 1.0 0.12926899 0.00000000 -0.12926899 1.0 0.13388574 0.00000000 -0.13388574 1.0 0.13850249 0.00000000 -0.13850249 1.0 0.14311924 -0.00000000 -0.14311924 1.0 0.14773599 -0.00000000 -0.14773599 1.0 0.15235273 0.00000000 -0.15235273 1.0 0.15696948 0.00000000 -0.15696948 1.0 0.16158623 0.00000000 -0.16158623 1.0 0.16620298 0.00000000 -0.16620298 1.0 0.17081973 -0.00000000 -0.17081973 1.0 0.17543648 0.00000000 -0.17543648 1.0 0.18005323 0.00000000 -0.18005323 1.0 0.18466998 -0.00000000 -0.18466998 1.0 0.18928673 0.00000000 -0.18928673 1.0 0.19390348 0.00000000 -0.19390348 1.0 0.19852023 0.00000000 -0.19852023 1.0 0.20313698 0.00000000 -0.20313698 1.0 0.20775373 -0.00000000 -0.20775373 1.0 0.21237048 0.00000000 -0.21237048 1.0 0.21698723 -0.00000000 -0.21698723 1.0 0.22160398 0.00000000 -0.22160398 1.0 0.22622073 0.00000000 -0.22622073 1.0 0.23083748 -0.00000000 -0.23083748 1.0 0.23545423 0.00000000 -0.23545423 1.0 0.24007098 0.00000000 -0.24007098 1.0 0.24468773 0.00000000 -0.24468773 1.0 0.24930448 0.00000000 -0.24930448 1.0 0.25392122 0.00000000 -0.25392122 1.0 0.25853797 0.00000000 -0.25853797 1.0 0.26315472 0.00000000 -0.26315472 1.0 0.26777147 0.00000000 -0.26777147 1.0 0.27238822 -0.00000000 -0.27238822 1.0 0.27700497 0.00000000 -0.27700497 1.0 0.28162172 0.00000000 -0.28162172 1.0 0.28623847 -0.00000000 -0.28623847 1.0 0.29085522 0.00000000 -0.29085522 1.0 0.29547197 -0.00000000 -0.29547197 1.0 0.30008872 0.00000000 -0.30008872 1.0 0.30470547 0.00000000 -0.30470547 1.0 0.30932222 0.00000000 -0.30932222 1.0 0.31393897 0.00000000 -0.31393897 1.0 0.31855572 -0.00000000 -0.31855572 1.0 0.32317247 0.00000000 -0.32317247 1.0 0.32778922 0.00000000 -0.32778922 1.0 0.33240597 0.00000000 -0.33240597 1.0 0.33702272 0.00000000 -0.33702272 1.0 0.66297728 0.33702272 0.00000000 1.0 0.65845014 0.34154986 0.00000000 1.0 0.65392299 0.34607701 0.00000000 1.0 0.64939584 0.35060416 0.00000000 1.0 0.64486870 0.35513130 0.00000000 1.0 0.64034155 0.35965845 0.00000000 1.0 0.63581440 0.36418560 0.00000000 1.0 0.63128726 0.36871274 0.00000000 1.0 0.62676011 0.37323989 0.00000000 1.0 0.62223296 0.37776704 0.00000000 1.0 0.61770582 0.38229418 0.00000000 1.0 0.61317867 0.38682133 0.00000000 1.0 0.60865152 0.39134848 0.00000000 1.0 0.60412438 0.39587562 0.00000000 1.0 0.59959723 0.40040277 0.00000000 1.0 0.59507008 0.40492992 0.00000000 1.0 0.59054294 0.40945706 0.00000000 1.0 0.58601579 0.41398421 0.00000000 1.0 0.58148864 0.41851136 0.00000000 1.0 0.57696149 0.42303851 0.00000000 1.0 0.57243435 0.42756565 0.00000000 1.0 0.56790720 0.43209280 0.00000000 1.0 0.56338005 0.43661995 0.00000000 1.0 0.55885291 0.44114709 0.00000000 1.0 0.55432576 0.44567424 0.00000000 1.0 0.54979861 0.45020139 0.00000000 1.0 0.54527147 0.45472853 0.00000000 1.0 0.54074432 0.45925568 0.00000000 1.0 0.53621717 0.46378283 0.00000000 1.0 0.53169003 0.46830997 0.00000000 1.0 0.52716288 0.47283712 0.00000000 1.0 0.52263573 0.47736427 0.00000000 1.0 0.51810859 0.48189141 0.00000000 1.0 0.51358144 0.48641856 0.00000000 1.0 0.50905429 0.49094571 0.00000000 1.0 0.50452715 0.49547285 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52328247 0.52328247 0.02486363 1.0 0.54656494 0.54656494 0.04972727 1.0 0.56984741 0.56984741 0.07459090 1.0 0.59312988 0.59312988 0.09945453 1.0 0.61641235 0.61641235 0.12431817 1.0 0.63969481 0.63969481 0.14918180 1.0 0.66297728 0.66297728 0.17404543 1.0 0.66297728 0.66297728 0.17404543 1.0 0.66030552 0.66030552 0.17938895 1.0 0.65763377 0.65763377 0.18473247 1.0 0.65496201 0.65496201 0.19007599 1.0 0.65229025 0.65229025 0.19541950 1.0 0.64961849 0.64961849 0.20076302 1.0 0.64694673 0.64694673 0.20610654 1.0 0.64427497 0.64427497 0.21145006 1.0 0.64160321 0.64160321 0.21679357 1.0 0.63893145 0.63893145 0.22213709 1.0 0.63625970 0.63625970 0.22748061 1.0 0.63358794 0.63358794 0.23282413 1.0 0.63091618 0.63091618 0.23816764 1.0 0.62824442 0.62824442 0.24351116 1.0 0.62557266 0.62557266 0.24885468 1.0 0.62290090 0.62290090 0.25419820 1.0 0.62022914 0.62022914 0.25954171 1.0 0.61755738 0.61755738 0.26488523 1.0 0.61488563 0.61488563 0.27022875 1.0 0.61221387 0.61221387 0.27557227 1.0 0.60954211 0.60954211 0.28091578 1.0 0.60687035 0.60687035 0.28625930 1.0 0.60419859 0.60419859 0.29160282 1.0 0.60152683 0.60152683 0.29694634 1.0 0.59885507 0.59885507 0.30228985 1.0 0.59618331 0.59618331 0.30763337 1.0 0.59351156 0.59351156 0.31297689 1.0 0.59083980 0.59083980 0.31832041 1.0 0.58816804 0.58816804 0.32366392 1.0 0.58549628 0.58549628 0.32900744 1.0 0.58282452 0.58282452 0.33435096 1.0 0.58015276 0.58015276 0.33969448 1.0 0.57748100 0.57748100 0.34503799 1.0 0.57480924 0.57480924 0.35038151 1.0 0.57213749 0.57213749 0.35572503 1.0 0.56946573 0.56946573 0.36106855 1.0 0.56679397 0.56679397 0.36641206 1.0 0.56412221 0.56412221 0.37175558 1.0 0.56145045 0.56145045 0.37709910 1.0 0.55877869 0.55877869 0.38244262 1.0 0.55610693 0.55610693 0.38778613 1.0 0.55343517 0.55343517 0.39312965 1.0 0.55076342 0.55076342 0.39847317 1.0 0.54809166 0.54809166 0.40381669 1.0 0.54541990 0.54541990 0.40916020 1.0 0.54274814 0.54274814 0.41450372 1.0 0.54007638 0.54007638 0.41984724 1.0 0.53740462 0.53740462 0.42519076 1.0 0.53473286 0.53473286 0.43053427 1.0 0.53206110 0.53206110 0.43587779 1.0 0.52938935 0.52938935 0.44122131 1.0 0.52671759 0.52671759 0.44656483 1.0 0.52404583 0.52404583 0.45190834 1.0 0.52137407 0.52137407 0.45725186 1.0 0.51870231 0.51870231 0.46259538 1.0 0.51603055 0.51603055 0.46793890 1.0 0.51335879 0.51335879 0.47328241 1.0 0.51068703 0.51068703 0.47862593 1.0 0.50801528 0.50801528 0.48396945 1.0 0.50534352 0.50534352 0.48931297 1.0 0.50267176 0.50267176 0.49465648 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52328247 0.02407305 0.02407305 1.0 0.54656494 0.04814610 0.04814610 1.0 0.56984741 0.07221915 0.07221915 1.0 0.59312988 0.09629220 0.09629220 1.0 0.61641235 0.12036526 0.12036526 1.0 0.63969481 0.14443831 0.14443831 1.0 0.66297728 0.16851136 0.16851136 1.0 0.68625975 0.19258441 0.19258441 1.0 0.70954222 0.21665746 0.21665746 1.0 0.73282469 0.24073051 0.24073051 1.0 0.75610716 0.26480356 0.26480356 1.0 0.77938963 0.28887661 0.28887661 1.0 0.80267210 0.31294967 0.31294967 1.0 0.82595457 0.33702272 0.33702272 1.0