! Pwscf input file created with ciftopw.py ! Compound: Ba3Ag2 &control calculation = 'bands' prefix = 'Ba3Ag2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.6332973421867685 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.3039763839333842 celldm(5) = 0.3039763839333842 celldm(6) = 0.3039763839333842 nat = 15 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-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 156 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01636602 -0.01636602 1.0 0.50000000 0.03273204 -0.03273204 1.0 0.50000000 0.04909806 -0.04909806 1.0 0.50000000 0.06546409 -0.06546409 1.0 0.50000000 0.08183011 -0.08183011 1.0 0.50000000 0.09819613 -0.09819613 1.0 0.50000000 0.11456215 -0.11456215 1.0 0.50000000 0.13092817 -0.13092817 1.0 0.50000000 0.14729419 -0.14729419 1.0 0.50000000 0.16366021 -0.16366021 1.0 0.50000000 0.18002624 -0.18002624 1.0 0.50000000 0.19639226 -0.19639226 1.0 0.50000000 0.21275828 -0.21275828 1.0 0.50000000 0.22912430 -0.22912430 1.0 0.50000000 0.24549032 -0.24549032 1.0 0.50000000 0.26185634 -0.26185634 1.0 0.50000000 0.27822236 -0.27822236 1.0 0.50000000 0.29458839 -0.29458839 1.0 0.50000000 0.31095441 -0.31095441 1.0 0.68904559 0.50000000 0.31095441 1.0 0.67329179 0.50000000 0.32670821 1.0 0.65753799 0.50000000 0.34246201 1.0 0.64178419 0.50000000 0.35821581 1.0 0.62603040 0.50000000 0.37396960 1.0 0.61027660 0.50000000 0.38972340 1.0 0.59452280 0.50000000 0.40547720 1.0 0.57876900 0.50000000 0.42123100 1.0 0.56301520 0.50000000 0.43698480 1.0 0.54726140 0.50000000 0.45273860 1.0 0.53150760 0.50000000 0.46849240 1.0 0.51575380 0.50000000 0.48424620 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48000000 0.48000000 0.48000000 1.0 0.46000000 0.46000000 0.46000000 1.0 0.44000000 0.44000000 0.44000000 1.0 0.42000000 0.42000000 0.42000000 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38000000 0.38000000 0.38000000 1.0 0.36000000 0.36000000 0.36000000 1.0 0.34000000 0.34000000 0.34000000 1.0 0.32000000 0.32000000 0.32000000 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28000000 0.28000000 0.28000000 1.0 0.26000000 0.26000000 0.26000000 1.0 0.24000000 0.24000000 0.24000000 1.0 0.22000000 0.22000000 0.22000000 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18000000 0.18000000 0.18000000 1.0 0.16000000 0.16000000 0.16000000 1.0 0.14000000 0.14000000 0.14000000 1.0 0.12000000 0.12000000 0.12000000 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08000000 0.08000000 0.08000000 1.0 0.06000000 0.06000000 0.06000000 1.0 0.04000000 0.04000000 0.04000000 1.0 0.02000000 0.02000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01621909 0.00000000 -0.01621909 1.0 0.03243818 0.00000000 -0.03243818 1.0 0.04865726 0.00000000 -0.04865726 1.0 0.06487635 0.00000000 -0.06487635 1.0 0.08109544 0.00000000 -0.08109544 1.0 0.09731453 0.00000000 -0.09731453 1.0 0.11353362 0.00000000 -0.11353362 1.0 0.12975271 0.00000000 -0.12975271 1.0 0.14597179 0.00000000 -0.14597179 1.0 0.16219088 0.00000000 -0.16219088 1.0 0.17840997 0.00000000 -0.17840997 1.0 0.19462906 0.00000000 -0.19462906 1.0 0.21084815 0.00000000 -0.21084815 1.0 0.22706723 0.00000000 -0.22706723 1.0 0.24328632 0.00000000 -0.24328632 1.0 0.25950541 0.00000000 -0.25950541 1.0 0.27572450 0.00000000 -0.27572450 1.0 0.29194359 0.00000000 -0.29194359 1.0 0.30816267 0.00000000 -0.30816267 1.0 0.32438176 0.00000000 -0.32438176 1.0 0.34060085 0.00000000 -0.34060085 1.0 0.35681994 0.00000000 -0.35681994 1.0 0.37303903 0.00000000 -0.37303903 1.0 0.38925812 0.00000000 -0.38925812 1.0 0.40547720 0.00000000 -0.40547720 1.0 0.59452280 0.40547720 0.00000000 1.0 0.57876900 0.42123100 0.00000000 1.0 0.56301520 0.43698480 0.00000000 1.0 0.54726140 0.45273860 0.00000000 1.0 0.53150760 0.46849240 0.00000000 1.0 0.51575380 0.48424620 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50787690 0.50787690 0.02591287 1.0 0.51575380 0.51575380 0.05182573 1.0 0.52363070 0.52363070 0.07773860 1.0 0.53150760 0.53150760 0.10365147 1.0 0.53938450 0.53938450 0.12956434 1.0 0.54726140 0.54726140 0.15547720 1.0 0.55513830 0.55513830 0.18139007 1.0 0.56301520 0.56301520 0.20730294 1.0 0.57089210 0.57089210 0.23321581 1.0 0.57876900 0.57876900 0.25912867 1.0 0.58664590 0.58664590 0.28504154 1.0 0.59452280 0.59452280 0.31095441 1.0 0.59452280 0.59452280 0.31095441 1.0 0.58507052 0.58507052 0.32985897 1.0 0.57561824 0.57561824 0.34876353 1.0 0.56616596 0.56616596 0.36766809 1.0 0.55671368 0.55671368 0.38657264 1.0 0.54726140 0.54726140 0.40547720 1.0 0.53780912 0.53780912 0.42438176 1.0 0.52835684 0.52835684 0.44328632 1.0 0.51890456 0.51890456 0.46219088 1.0 0.50945228 0.50945228 0.48109544 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51050253 0.02252651 0.02252651 1.0 0.52100507 0.04505302 0.04505302 1.0 0.53150760 0.06757953 0.06757953 1.0 0.54201013 0.09010605 0.09010605 1.0 0.55251266 0.11263256 0.11263256 1.0 0.56301520 0.13515907 0.13515907 1.0 0.57351773 0.15768558 0.15768558 1.0 0.58402026 0.18021209 0.18021209 1.0 0.59452280 0.20273860 0.20273860 1.0 0.60502533 0.22526511 0.22526511 1.0 0.61552786 0.24779162 0.24779162 1.0 0.62603040 0.27031814 0.27031814 1.0 0.63653293 0.29284465 0.29284465 1.0 0.64703546 0.31537116 0.31537116 1.0 0.65753799 0.33789767 0.33789767 1.0 0.66804053 0.36042418 0.36042418 1.0 0.67854306 0.38295069 0.38295069 1.0 0.68904559 0.40547720 0.40547720 1.0