! Pwscf input file created with ciftopw.py ! Compound: NaYSe2 &control calculation = 'bands' prefix = 'NaYSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8629455352129085 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8424460387807092 celldm(5) = 0.8424460387807092 celldm(6) = 0.8424460387807093 nat = 4 ntyp = 3 ecutwfc = 67.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 297 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.00000000 0.00000000 1.0 0.02222222 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.07777778 0.00000000 0.00000000 1.0 0.08888889 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12222222 0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.14444444 0.00000000 0.00000000 1.0 0.15555556 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17777778 0.00000000 0.00000000 1.0 0.18888889 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21111111 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.24444444 0.00000000 0.00000000 1.0 0.25555556 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28888889 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31111111 0.00000000 0.00000000 1.0 0.32222222 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34444444 0.00000000 0.00000000 1.0 0.35555556 0.00000000 0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.37777778 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41111111 0.00000000 0.00000000 1.0 0.42222222 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45555556 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.47777778 0.00000000 0.00000000 1.0 0.48888889 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00642163 -0.00642163 1.0 0.50000000 0.01284326 -0.01284326 1.0 0.50000000 0.01926489 -0.01926489 1.0 0.50000000 0.02568651 -0.02568651 1.0 0.50000000 0.03210814 -0.03210814 1.0 0.50000000 0.03852977 -0.03852977 1.0 0.50000000 0.04495140 -0.04495140 1.0 0.50000000 0.05137303 -0.05137303 1.0 0.50000000 0.05779466 -0.05779466 1.0 0.50000000 0.06421628 -0.06421628 1.0 0.50000000 0.07063791 -0.07063791 1.0 0.50000000 0.07705954 -0.07705954 1.0 0.50000000 0.08348117 -0.08348117 1.0 0.50000000 0.08990280 -0.08990280 1.0 0.50000000 0.09632443 -0.09632443 1.0 0.50000000 0.10274605 -0.10274605 1.0 0.50000000 0.10916768 -0.10916768 1.0 0.50000000 0.11558931 -0.11558931 1.0 0.50000000 0.12201094 -0.12201094 1.0 0.50000000 0.12843257 -0.12843257 1.0 0.50000000 0.13485420 -0.13485420 1.0 0.50000000 0.14127583 -0.14127583 1.0 0.50000000 0.14769745 -0.14769745 1.0 0.50000000 0.15411908 -0.15411908 1.0 0.50000000 0.16054071 -0.16054071 1.0 0.50000000 0.16696234 -0.16696234 1.0 0.50000000 0.17338397 -0.17338397 1.0 0.50000000 0.17980560 -0.17980560 1.0 0.50000000 0.18622722 -0.18622722 1.0 0.81377278 0.50000000 0.18622722 1.0 0.80723584 0.50000000 0.19276416 1.0 0.80069891 0.50000000 0.19930109 1.0 0.79416198 0.50000000 0.20583802 1.0 0.78762504 0.50000000 0.21237496 1.0 0.78108811 0.50000000 0.21891189 1.0 0.77455118 0.50000000 0.22544882 1.0 0.76801425 0.50000000 0.23198575 1.0 0.76147731 0.50000000 0.23852269 1.0 0.75494038 0.50000000 0.24505962 1.0 0.74840345 0.50000000 0.25159655 1.0 0.74186651 0.50000000 0.25813349 1.0 0.73532958 0.50000000 0.26467042 1.0 0.72879265 0.50000000 0.27120735 1.0 0.72225572 0.50000000 0.27774428 1.0 0.71571878 0.50000000 0.28428122 1.0 0.70918185 0.50000000 0.29081815 1.0 0.70264492 0.50000000 0.29735508 1.0 0.69610798 0.50000000 0.30389202 1.0 0.68957105 0.50000000 0.31042895 1.0 0.68303412 0.50000000 0.31696588 1.0 0.67649719 0.50000000 0.32350281 1.0 0.66996025 0.50000000 0.33003975 1.0 0.66342332 0.50000000 0.33657668 1.0 0.65688639 0.50000000 0.34311361 1.0 0.65034945 0.50000000 0.34965055 1.0 0.64381252 0.50000000 0.35618748 1.0 0.63727559 0.50000000 0.36272441 1.0 0.63073866 0.50000000 0.36926134 1.0 0.62420172 0.50000000 0.37579828 1.0 0.61766479 0.50000000 0.38233521 1.0 0.61112786 0.50000000 0.38887214 1.0 0.60459093 0.50000000 0.39540907 1.0 0.59805399 0.50000000 0.40194601 1.0 0.59151706 0.50000000 0.40848294 1.0 0.58498013 0.50000000 0.41501987 1.0 0.57844319 0.50000000 0.42155681 1.0 0.57190626 0.50000000 0.42809374 1.0 0.56536933 0.50000000 0.43463067 1.0 0.55883240 0.50000000 0.44116760 1.0 0.55229546 0.50000000 0.44770454 1.0 0.54575853 0.50000000 0.45424147 1.0 0.53922160 0.50000000 0.46077840 1.0 0.53268466 0.50000000 0.46731534 1.0 0.52614773 0.50000000 0.47385227 1.0 0.51961080 0.50000000 0.48038920 1.0 0.51307387 0.50000000 0.48692613 1.0 0.50653693 0.50000000 0.49346307 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47826087 0.47826087 0.47826087 1.0 0.45652174 0.45652174 0.45652174 1.0 0.43478261 0.43478261 0.43478261 1.0 0.41304348 0.41304348 0.41304348 1.0 0.39130435 0.39130435 0.39130435 1.0 0.36956522 0.36956522 0.36956522 1.0 0.34782609 0.34782609 0.34782609 1.0 0.32608696 0.32608696 0.32608696 1.0 0.30434783 0.30434783 0.30434783 1.0 0.28260870 0.28260870 0.28260870 1.0 0.26086957 0.26086957 0.26086957 1.0 0.23913043 0.23913043 0.23913043 1.0 0.21739130 0.21739130 0.21739130 1.0 0.19565217 0.19565217 0.19565217 1.0 0.17391304 0.17391304 0.17391304 1.0 0.15217391 0.15217391 0.15217391 1.0 0.13043478 0.13043478 0.13043478 1.0 0.10869565 0.10869565 0.10869565 1.0 0.08695652 0.08695652 0.08695652 1.0 0.06521739 0.06521739 0.06521739 1.0 0.04347826 0.04347826 0.04347826 1.0 0.02173913 0.02173913 0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00647384 0.00000000 -0.00647384 1.0 0.01294768 0.00000000 -0.01294768 1.0 0.01942153 0.00000000 -0.01942153 1.0 0.02589537 0.00000000 -0.02589537 1.0 0.03236921 0.00000000 -0.03236921 1.0 0.03884305 0.00000000 -0.03884305 1.0 0.04531689 0.00000000 -0.04531689 1.0 0.05179073 0.00000000 -0.05179073 1.0 0.05826458 0.00000000 -0.05826458 1.0 0.06473842 0.00000000 -0.06473842 1.0 0.07121226 0.00000000 -0.07121226 1.0 0.07768610 0.00000000 -0.07768610 1.0 0.08415994 0.00000000 -0.08415994 1.0 0.09063378 0.00000000 -0.09063378 1.0 0.09710763 0.00000000 -0.09710763 1.0 0.10358147 0.00000000 -0.10358147 1.0 0.11005531 0.00000000 -0.11005531 1.0 0.11652915 0.00000000 -0.11652915 1.0 0.12300299 0.00000000 -0.12300299 1.0 0.12947683 0.00000000 -0.12947683 1.0 0.13595068 0.00000000 -0.13595068 1.0 0.14242452 0.00000000 -0.14242452 1.0 0.14889836 0.00000000 -0.14889836 1.0 0.15537220 0.00000000 -0.15537220 1.0 0.16184604 0.00000000 -0.16184604 1.0 0.16831989 0.00000000 -0.16831989 1.0 0.17479373 0.00000000 -0.17479373 1.0 0.18126757 0.00000000 -0.18126757 1.0 0.18774141 0.00000000 -0.18774141 1.0 0.19421525 0.00000000 -0.19421525 1.0 0.20068909 0.00000000 -0.20068909 1.0 0.20716294 0.00000000 -0.20716294 1.0 0.21363678 0.00000000 -0.21363678 1.0 0.22011062 0.00000000 -0.22011062 1.0 0.22658446 0.00000000 -0.22658446 1.0 0.23305830 0.00000000 -0.23305830 1.0 0.23953214 0.00000000 -0.23953214 1.0 0.24600599 0.00000000 -0.24600599 1.0 0.25247983 -0.00000000 -0.25247983 1.0 0.25895367 0.00000000 -0.25895367 1.0 0.26542751 0.00000000 -0.26542751 1.0 0.27190135 0.00000000 -0.27190135 1.0 0.27837519 0.00000000 -0.27837519 1.0 0.28484904 0.00000000 -0.28484904 1.0 0.29132288 0.00000000 -0.29132288 1.0 0.29779672 0.00000000 -0.29779672 1.0 0.30427056 -0.00000000 -0.30427056 1.0 0.31074440 0.00000000 -0.31074440 1.0 0.31721825 0.00000000 -0.31721825 1.0 0.32369209 0.00000000 -0.32369209 1.0 0.33016593 0.00000000 -0.33016593 1.0 0.33663977 0.00000000 -0.33663977 1.0 0.34311361 0.00000000 -0.34311361 1.0 0.65688639 0.34311361 0.00000000 1.0 0.65034945 0.34965055 0.00000000 1.0 0.64381252 0.35618748 0.00000000 1.0 0.63727559 0.36272441 0.00000000 1.0 0.63073866 0.36926134 0.00000000 1.0 0.62420172 0.37579828 0.00000000 1.0 0.61766479 0.38233521 0.00000000 1.0 0.61112786 0.38887214 0.00000000 1.0 0.60459093 0.39540907 0.00000000 1.0 0.59805399 0.40194601 0.00000000 1.0 0.59151706 0.40848294 0.00000000 1.0 0.58498013 0.41501987 0.00000000 1.0 0.57844319 0.42155681 0.00000000 1.0 0.57190626 0.42809374 0.00000000 1.0 0.56536933 0.43463067 0.00000000 1.0 0.55883240 0.44116760 0.00000000 1.0 0.55229546 0.44770454 0.00000000 1.0 0.54575853 0.45424147 0.00000000 1.0 0.53922160 0.46077840 0.00000000 1.0 0.53268466 0.46731534 0.00000000 1.0 0.52614773 0.47385227 0.00000000 1.0 0.51961080 0.48038920 0.00000000 1.0 0.51307387 0.48692613 0.00000000 1.0 0.50653693 0.49346307 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51961080 0.51961080 0.02327840 1.0 0.53922160 0.53922160 0.04655681 1.0 0.55883240 0.55883240 0.06983521 1.0 0.57844319 0.57844319 0.09311361 1.0 0.59805399 0.59805399 0.11639202 1.0 0.61766479 0.61766479 0.13967042 1.0 0.63727559 0.63727559 0.16294882 1.0 0.65688639 0.65688639 0.18622722 1.0 0.65688639 0.65688639 0.18622722 1.0 0.65315100 0.65315100 0.19369800 1.0 0.64941561 0.64941561 0.20116879 1.0 0.64568022 0.64568022 0.20863957 1.0 0.64194483 0.64194483 0.21611035 1.0 0.63820944 0.63820944 0.22358113 1.0 0.63447405 0.63447405 0.23105191 1.0 0.63073866 0.63073866 0.23852269 1.0 0.62700327 0.62700327 0.24599347 1.0 0.62326788 0.62326788 0.25346425 1.0 0.61953249 0.61953249 0.26093503 1.0 0.61579710 0.61579710 0.26840581 1.0 0.61206171 0.61206171 0.27587659 1.0 0.60832632 0.60832632 0.28334737 1.0 0.60459093 0.60459093 0.29081815 1.0 0.60085553 0.60085553 0.29828893 1.0 0.59712014 0.59712014 0.30575971 1.0 0.59338475 0.59338475 0.31323049 1.0 0.58964936 0.58964936 0.32070127 1.0 0.58591397 0.58591397 0.32817205 1.0 0.58217858 0.58217858 0.33564283 1.0 0.57844319 0.57844319 0.34311361 1.0 0.57470780 0.57470780 0.35058439 1.0 0.57097241 0.57097241 0.35805517 1.0 0.56723702 0.56723702 0.36552595 1.0 0.56350163 0.56350163 0.37299673 1.0 0.55976624 0.55976624 0.38046751 1.0 0.55603085 0.55603085 0.38793829 1.0 0.55229546 0.55229546 0.39540907 1.0 0.54856007 0.54856007 0.40287986 1.0 0.54482468 0.54482468 0.41035064 1.0 0.54108929 0.54108929 0.41782142 1.0 0.53735390 0.53735390 0.42529220 1.0 0.53361851 0.53361851 0.43276298 1.0 0.52988312 0.52988312 0.44023376 1.0 0.52614773 0.52614773 0.44770454 1.0 0.52241234 0.52241234 0.45517532 1.0 0.51867695 0.51867695 0.46264610 1.0 0.51494156 0.51494156 0.47011688 1.0 0.51120617 0.51120617 0.47758766 1.0 0.50747078 0.50747078 0.48505844 1.0 0.50373539 0.50373539 0.49252922 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51961080 0.02144460 0.02144460 1.0 0.53922160 0.04288920 0.04288920 1.0 0.55883240 0.06433380 0.06433380 1.0 0.57844319 0.08577840 0.08577840 1.0 0.59805399 0.10722300 0.10722300 1.0 0.61766479 0.12866760 0.12866760 1.0 0.63727559 0.15011221 0.15011221 1.0 0.65688639 0.17155681 0.17155681 1.0 0.67649719 0.19300141 0.19300141 1.0 0.69610798 0.21444601 0.21444601 1.0 0.71571878 0.23589061 0.23589061 1.0 0.73532958 0.25733521 0.25733521 1.0 0.75494038 0.27877981 0.27877981 1.0 0.77455118 0.30022441 0.30022441 1.0 0.79416198 0.32166901 0.32166901 1.0 0.81377278 0.34311361 0.34311361 1.0