! Pwscf input file created with ciftopw.py ! Compound: LiYS2 &control calculation = 'bands' prefix = 'LiYS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4406053870718463 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8247054893121566 celldm(5) = 0.8247054893121566 celldm(6) = 0.8247054893121566 nat = 4 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 319 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.03125000 -0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05208333 -0.00000000 0.00000000 1.0 0.06250000 -0.00000000 0.00000000 1.0 0.07291667 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10416667 -0.00000000 0.00000000 1.0 0.11458333 -0.00000000 0.00000000 1.0 0.12500000 -0.00000000 0.00000000 1.0 0.13541667 0.00000000 0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.15625000 -0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17708333 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.19791667 -0.00000000 -0.00000000 1.0 0.20833333 -0.00000000 0.00000000 1.0 0.21875000 -0.00000000 0.00000000 1.0 0.22916667 -0.00000000 0.00000000 1.0 0.23958333 -0.00000000 0.00000000 1.0 0.25000000 -0.00000000 0.00000000 1.0 0.26041667 -0.00000000 0.00000000 1.0 0.27083333 0.00000000 0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30208333 -0.00000000 0.00000000 1.0 0.31250000 -0.00000000 0.00000000 1.0 0.32291667 -0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35416667 0.00000000 0.00000000 1.0 0.36458333 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38541667 0.00000000 0.00000000 1.0 0.39583333 -0.00000000 -0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.41666667 -0.00000000 0.00000000 1.0 0.42708333 -0.00000000 0.00000000 1.0 0.43750000 -0.00000000 0.00000000 1.0 0.44791667 -0.00000000 0.00000000 1.0 0.45833333 -0.00000000 0.00000000 1.0 0.46875000 -0.00000000 0.00000000 1.0 0.47916667 -0.00000000 0.00000000 1.0 0.48958333 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.00608778 -0.00608778 1.0 0.50000000 0.01217556 -0.01217556 1.0 0.50000000 0.01826334 -0.01826334 1.0 0.50000000 0.02435112 -0.02435112 1.0 0.50000000 0.03043890 -0.03043890 1.0 0.50000000 0.03652668 -0.03652668 1.0 0.50000000 0.04261446 -0.04261446 1.0 0.50000000 0.04870224 -0.04870224 1.0 0.50000000 0.05479002 -0.05479002 1.0 0.50000000 0.06087780 -0.06087780 1.0 0.50000000 0.06696558 -0.06696558 1.0 0.50000000 0.07305336 -0.07305336 1.0 0.50000000 0.07914115 -0.07914115 1.0 0.50000000 0.08522893 -0.08522893 1.0 0.50000000 0.09131671 -0.09131671 1.0 0.50000000 0.09740449 -0.09740449 1.0 0.50000000 0.10349227 -0.10349227 1.0 0.50000000 0.10958005 -0.10958005 1.0 0.50000000 0.11566783 -0.11566783 1.0 0.50000000 0.12175561 -0.12175561 1.0 0.50000000 0.12784339 -0.12784339 1.0 0.50000000 0.13393117 -0.13393117 1.0 0.50000000 0.14001895 -0.14001895 1.0 0.50000000 0.14610673 -0.14610673 1.0 0.50000000 0.15219451 -0.15219451 1.0 0.50000000 0.15828229 -0.15828229 1.0 0.50000000 0.16437007 -0.16437007 1.0 0.50000000 0.17045785 -0.17045785 1.0 0.50000000 0.17654563 -0.17654563 1.0 0.50000000 0.18263341 -0.18263341 1.0 0.50000000 0.18872119 -0.18872119 1.0 0.81127881 0.50000000 0.18872119 1.0 0.80517530 0.50000000 0.19482470 1.0 0.79907180 0.50000000 0.20092820 1.0 0.79296829 0.50000000 0.20703171 1.0 0.78686478 0.50000000 0.21313522 1.0 0.78076128 0.50000000 0.21923872 1.0 0.77465777 0.50000000 0.22534223 1.0 0.76855427 0.50000000 0.23144573 1.0 0.76245076 0.50000000 0.23754924 1.0 0.75634725 0.50000000 0.24365275 1.0 0.75024375 0.50000000 0.24975625 1.0 0.74414024 0.50000000 0.25585976 1.0 0.73803673 0.50000000 0.26196327 1.0 0.73193323 0.50000000 0.26806677 1.0 0.72582972 0.50000000 0.27417028 1.0 0.71972622 0.50000000 0.28027378 1.0 0.71362271 0.50000000 0.28637729 1.0 0.70751920 0.50000000 0.29248080 1.0 0.70141570 0.50000000 0.29858430 1.0 0.69531219 0.50000000 0.30468781 1.0 0.68920869 0.50000000 0.31079131 1.0 0.68310518 0.50000000 0.31689482 1.0 0.67700167 0.50000000 0.32299833 1.0 0.67089817 0.50000000 0.32910183 1.0 0.66479466 0.50000000 0.33520534 1.0 0.65869116 0.50000000 0.34130884 1.0 0.65258765 0.50000000 0.34741235 1.0 0.64648414 0.50000000 0.35351586 1.0 0.64038064 0.50000000 0.35961936 1.0 0.63427713 0.50000000 0.36572287 1.0 0.62817363 0.50000000 0.37182637 1.0 0.62207012 0.50000000 0.37792988 1.0 0.61596661 0.50000000 0.38403339 1.0 0.60986311 0.50000000 0.39013689 1.0 0.60375960 0.50000000 0.39624040 1.0 0.59765610 0.50000000 0.40234390 1.0 0.59155259 0.50000000 0.40844741 1.0 0.58544908 0.50000000 0.41455092 1.0 0.57934558 0.50000000 0.42065442 1.0 0.57324207 0.50000000 0.42675793 1.0 0.56713857 0.50000000 0.43286143 1.0 0.56103506 0.50000000 0.43896494 1.0 0.55493155 0.50000000 0.44506845 1.0 0.54882805 0.50000000 0.45117195 1.0 0.54272454 0.50000000 0.45727546 1.0 0.53662104 0.50000000 0.46337896 1.0 0.53051753 0.50000000 0.46948247 1.0 0.52441402 0.50000000 0.47558598 1.0 0.51831052 0.50000000 0.48168948 1.0 0.51220701 0.50000000 0.48779299 1.0 0.50610351 0.50000000 0.49389649 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 0.00614930 0.00000000 -0.00614930 1.0 0.01229859 0.00000000 -0.01229859 1.0 0.01844789 0.00000000 -0.01844789 1.0 0.02459719 0.00000000 -0.02459719 1.0 0.03074648 0.00000000 -0.03074648 1.0 0.03689578 0.00000000 -0.03689578 1.0 0.04304507 0.00000000 -0.04304507 1.0 0.04919437 0.00000000 -0.04919437 1.0 0.05534367 0.00000000 -0.05534367 1.0 0.06149296 0.00000000 -0.06149296 1.0 0.06764226 0.00000000 -0.06764226 1.0 0.07379156 0.00000000 -0.07379156 1.0 0.07994085 0.00000000 -0.07994085 1.0 0.08609015 0.00000000 -0.08609015 1.0 0.09223945 0.00000000 -0.09223945 1.0 0.09838874 0.00000000 -0.09838874 1.0 0.10453804 0.00000000 -0.10453804 1.0 0.11068733 0.00000000 -0.11068733 1.0 0.11683663 0.00000000 -0.11683663 1.0 0.12298593 0.00000000 -0.12298593 1.0 0.12913522 0.00000000 -0.12913522 1.0 0.13528452 0.00000000 -0.13528452 1.0 0.14143382 0.00000000 -0.14143382 1.0 0.14758311 0.00000000 -0.14758311 1.0 0.15373241 0.00000000 -0.15373241 1.0 0.15988171 0.00000000 -0.15988171 1.0 0.16603100 0.00000000 -0.16603100 1.0 0.17218030 0.00000000 -0.17218030 1.0 0.17832959 0.00000000 -0.17832959 1.0 0.18447889 0.00000000 -0.18447889 1.0 0.19062819 0.00000000 -0.19062819 1.0 0.19677748 0.00000000 -0.19677748 1.0 0.20292678 0.00000000 -0.20292678 1.0 0.20907608 0.00000000 -0.20907608 1.0 0.21522537 0.00000000 -0.21522537 1.0 0.22137467 0.00000000 -0.22137467 1.0 0.22752397 0.00000000 -0.22752397 1.0 0.23367326 0.00000000 -0.23367326 1.0 0.23982256 0.00000000 -0.23982256 1.0 0.24597185 0.00000000 -0.24597185 1.0 0.25212115 0.00000000 -0.25212115 1.0 0.25827045 0.00000000 -0.25827045 1.0 0.26441974 0.00000000 -0.26441974 1.0 0.27056904 0.00000000 -0.27056904 1.0 0.27671834 0.00000000 -0.27671834 1.0 0.28286763 0.00000000 -0.28286763 1.0 0.28901693 0.00000000 -0.28901693 1.0 0.29516623 0.00000000 -0.29516623 1.0 0.30131552 0.00000000 -0.30131552 1.0 0.30746482 0.00000000 -0.30746482 1.0 0.31361411 0.00000000 -0.31361411 1.0 0.31976341 0.00000000 -0.31976341 1.0 0.32591271 0.00000000 -0.32591271 1.0 0.33206200 0.00000000 -0.33206200 1.0 0.33821130 0.00000000 -0.33821130 1.0 0.34436060 0.00000000 -0.34436060 1.0 0.65563940 0.34436060 0.00000000 1.0 0.64965327 0.35034673 0.00000000 1.0 0.64366714 0.35633286 0.00000000 1.0 0.63768101 0.36231899 0.00000000 1.0 0.63169488 0.36830512 0.00000000 1.0 0.62570875 0.37429125 0.00000000 1.0 0.61972262 0.38027738 0.00000000 1.0 0.61373649 0.38626351 0.00000000 1.0 0.60775036 0.39224964 0.00000000 1.0 0.60176423 0.39823577 0.00000000 1.0 0.59577809 0.40422191 0.00000000 1.0 0.58979196 0.41020804 0.00000000 1.0 0.58380583 0.41619417 0.00000000 1.0 0.57781970 0.42218030 0.00000000 1.0 0.57183357 0.42816643 0.00000000 1.0 0.56584744 0.43415256 0.00000000 1.0 0.55986131 0.44013869 0.00000000 1.0 0.55387518 0.44612482 0.00000000 1.0 0.54788905 0.45211095 0.00000000 1.0 0.54190292 0.45809708 0.00000000 1.0 0.53591679 0.46408321 0.00000000 1.0 0.52993065 0.47006935 0.00000000 1.0 0.52394452 0.47605548 0.00000000 1.0 0.51795839 0.48204161 0.00000000 1.0 0.51197226 0.48802774 0.00000000 1.0 0.50598613 0.49401387 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51556394 0.51556394 0.01887212 1.0 0.53112788 0.53112788 0.03774424 1.0 0.54669182 0.54669182 0.05661636 1.0 0.56225576 0.56225576 0.07548848 1.0 0.57781970 0.57781970 0.09436060 1.0 0.59338364 0.59338364 0.11323272 1.0 0.60894758 0.60894758 0.13210483 1.0 0.62451152 0.62451152 0.15097695 1.0 0.64007546 0.64007546 0.16984907 1.0 0.65563940 0.65563940 0.18872119 1.0 0.65563940 0.65563940 0.18872119 1.0 0.65210214 0.65210214 0.19579571 1.0 0.64856489 0.64856489 0.20287023 1.0 0.64502763 0.64502763 0.20994475 1.0 0.64149037 0.64149037 0.21701927 1.0 0.63795311 0.63795311 0.22409378 1.0 0.63441585 0.63441585 0.23116830 1.0 0.63087859 0.63087859 0.23824282 1.0 0.62734133 0.62734133 0.24531734 1.0 0.62380407 0.62380407 0.25239186 1.0 0.62026681 0.62026681 0.25946638 1.0 0.61672955 0.61672955 0.26654089 1.0 0.61319229 0.61319229 0.27361541 1.0 0.60965503 0.60965503 0.28068993 1.0 0.60611778 0.60611778 0.28776445 1.0 0.60258052 0.60258052 0.29483897 1.0 0.59904326 0.59904326 0.30191349 1.0 0.59550600 0.59550600 0.30898800 1.0 0.59196874 0.59196874 0.31606252 1.0 0.58843148 0.58843148 0.32313704 1.0 0.58489422 0.58489422 0.33021156 1.0 0.58135696 0.58135696 0.33728608 1.0 0.57781970 0.57781970 0.34436060 1.0 0.57428244 0.57428244 0.35143511 1.0 0.57074518 0.57074518 0.35850963 1.0 0.56720792 0.56720792 0.36558415 1.0 0.56367067 0.56367067 0.37265867 1.0 0.56013341 0.56013341 0.37973319 1.0 0.55659615 0.55659615 0.38680771 1.0 0.55305889 0.55305889 0.39388222 1.0 0.54952163 0.54952163 0.40095674 1.0 0.54598437 0.54598437 0.40803126 1.0 0.54244711 0.54244711 0.41510578 1.0 0.53890985 0.53890985 0.42218030 1.0 0.53537259 0.53537259 0.42925482 1.0 0.53183533 0.53183533 0.43632933 1.0 0.52829807 0.52829807 0.44340385 1.0 0.52476081 0.52476081 0.45047837 1.0 0.52122356 0.52122356 0.45755289 1.0 0.51768630 0.51768630 0.46462741 1.0 0.51414904 0.51414904 0.47170193 1.0 0.51061178 0.51061178 0.47877644 1.0 0.50707452 0.50707452 0.48585096 1.0 0.50353726 0.50353726 0.49292548 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.51729327 0.01913114 0.01913114 1.0 0.53458653 0.03826229 0.03826229 1.0 0.55187980 0.05739343 0.05739343 1.0 0.56917307 0.07652458 0.07652458 1.0 0.58646634 0.09565572 0.09565572 1.0 0.60375960 0.11478687 0.11478687 1.0 0.62105287 0.13391801 0.13391801 1.0 0.63834614 0.15304915 0.15304915 1.0 0.65563940 0.17218030 0.17218030 1.0 0.67293267 0.19131144 0.19131144 1.0 0.69022594 0.21044259 0.21044259 1.0 0.70751920 0.22957373 0.22957373 1.0 0.72481247 0.24870488 0.24870488 1.0 0.74210574 0.26783602 0.26783602 1.0 0.75939901 0.28696716 0.28696716 1.0 0.77669227 0.30609831 0.30609831 1.0 0.79398554 0.32522945 0.32522945 1.0 0.81127881 0.34436060 0.34436060 1.0