! Pwscf input file created with ciftopw.py ! Compound: Rb2MnS2 &control calculation = 'bands' prefix = 'Rb2MnS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3221351736705138 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6986157407726770 celldm(5) = -0.6145508581452565 celldm(6) = 0.3131665989179335 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 0.00000000 0.00000000 1.0 -0.00991540 0.00991540 0.00991540 1.0 -0.01983080 0.01983080 0.01983080 1.0 -0.02974620 0.02974620 0.02974620 1.0 -0.03966160 0.03966160 0.03966160 1.0 -0.04957700 0.04957700 0.04957700 1.0 -0.05949240 0.05949240 0.05949240 1.0 -0.06940780 0.06940780 0.06940780 1.0 -0.07932320 0.07932320 0.07932320 1.0 -0.08923860 0.08923860 0.08923860 1.0 -0.09915399 0.09915399 0.09915399 1.0 -0.10906939 0.10906939 0.10906939 1.0 -0.11898479 0.11898479 0.11898479 1.0 -0.12890019 0.12890019 0.12890019 1.0 -0.13881559 0.13881559 0.13881559 1.0 -0.14873099 0.14873099 0.14873099 1.0 -0.15864639 0.15864639 0.15864639 1.0 -0.16856179 0.16856179 0.16856179 1.0 -0.17847719 0.17847719 0.17847719 1.0 -0.18839259 0.18839259 0.18839259 1.0 -0.19830799 0.19830799 0.19830799 1.0 -0.20822339 0.20822339 0.20822339 1.0 -0.21813879 0.21813879 0.21813879 1.0 -0.22805419 0.22805419 0.22805419 1.0 -0.23796959 0.23796959 0.23796959 1.0 -0.24788499 0.24788499 0.24788499 1.0 -0.25780039 0.25780039 0.25780039 1.0 -0.26771579 0.26771579 0.26771579 1.0 -0.27763119 0.27763119 0.27763119 1.0 -0.28754659 0.28754659 0.28754659 1.0 -0.29746198 0.29746198 0.29746198 1.0 -0.30737738 0.30737738 0.30737738 1.0 -0.30737738 0.30737738 0.30737738 1.0 -0.29633874 0.29633874 0.31841603 1.0 -0.28530009 0.28530009 0.32945468 1.0 -0.27426144 0.27426144 0.34049333 1.0 -0.26322279 0.26322279 0.35153198 1.0 -0.25218414 0.25218414 0.36257063 1.0 -0.24114549 0.24114549 0.37360928 1.0 -0.23010684 0.23010684 0.38464793 1.0 -0.21906819 0.21906819 0.39568658 1.0 -0.20802954 0.20802954 0.40672523 1.0 -0.19699089 0.19699089 0.41776388 1.0 -0.18595224 0.18595224 0.42880252 1.0 -0.17491360 0.17491360 0.43984117 1.0 -0.16387495 0.16387495 0.45087982 1.0 -0.15283630 0.15283630 0.46191847 1.0 -0.14179765 0.14179765 0.47295712 1.0 -0.13075900 0.13075900 0.48399577 1.0 -0.13075900 0.13075900 0.48399577 1.0 -0.11623022 0.11623022 0.48577402 1.0 -0.10170144 0.10170144 0.48755227 1.0 -0.08717267 0.08717267 0.48933051 1.0 -0.07264389 0.07264389 0.49110876 1.0 -0.05811511 0.05811511 0.49288701 1.0 -0.04358633 0.04358633 0.49466526 1.0 -0.02905756 0.02905756 0.49644350 1.0 -0.01452878 0.01452878 0.49822175 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02083333 0.02083333 0.47916667 1.0 0.04166667 0.04166667 0.45833333 1.0 0.06250000 0.06250000 0.43750000 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10416667 0.10416667 0.39583333 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14583333 0.14583333 0.35416667 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20833333 0.20833333 0.29166667 1.0 0.22916667 0.22916667 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23913043 0.26086957 0.23913043 1.0 0.22826087 0.27173913 0.22826087 1.0 0.21739130 0.28260870 0.21739130 1.0 0.20652174 0.29347826 0.20652174 1.0 0.19565217 0.30434783 0.19565217 1.0 0.18478261 0.31521739 0.18478261 1.0 0.17391304 0.32608696 0.17391304 1.0 0.16304348 0.33695652 0.16304348 1.0 0.15217391 0.34782609 0.15217391 1.0 0.14130435 0.35869565 0.14130435 1.0 0.13043478 0.36956522 0.13043478 1.0 0.11956522 0.38043478 0.11956522 1.0 0.10869565 0.39130435 0.10869565 1.0 0.09782609 0.40217391 0.09782609 1.0 0.08695652 0.41304348 0.08695652 1.0 0.07608696 0.42391304 0.07608696 1.0 0.06521739 0.43478261 0.06521739 1.0 0.05434783 0.44565217 0.05434783 1.0 0.04347826 0.45652174 0.04347826 1.0 0.03260870 0.46739130 0.03260870 1.0 0.02173913 0.47826087 0.02173913 1.0 0.01086957 0.48913043 0.01086957 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02195553 0.51375876 -0.02195553 1.0 0.04391105 0.52751752 -0.04391105 1.0 0.06586658 0.54127627 -0.06586658 1.0 0.08782211 0.55503503 -0.08782211 1.0 0.10977764 0.56879379 -0.10977764 1.0 0.13173316 0.58255255 -0.13173316 1.0 0.15368869 0.59631131 -0.15368869 1.0 0.17564422 0.61007007 -0.17564422 1.0 0.19759975 0.62382882 -0.19759975 1.0 0.21955527 0.63758758 -0.21955527 1.0 0.24151080 0.65134634 -0.24151080 1.0 0.26346633 0.66510510 -0.26346633 1.0 0.28542186 0.67886386 -0.28542186 1.0 0.30737738 0.69262262 -0.30737738 1.0 0.30737738 0.69262262 -0.30737738 1.0 0.31700852 0.68299148 -0.31700852 1.0 0.32663965 0.67336035 -0.32663965 1.0 0.33627078 0.66372922 -0.33627078 1.0 0.34590191 0.65409809 -0.34590191 1.0 0.35553304 0.64446696 -0.35553304 1.0 0.36516417 0.63483583 -0.36516417 1.0 0.37479530 0.62520470 -0.37479530 1.0 0.38442643 0.61557357 -0.38442643 1.0 0.39405756 0.60594244 -0.39405756 1.0 0.40368869 0.59631131 -0.40368869 1.0 0.41331982 0.58668018 -0.41331982 1.0 0.42295095 0.57704905 -0.42295095 1.0 0.43258208 0.56741792 -0.43258208 1.0 0.44221322 0.55778678 -0.44221322 1.0 0.45184435 0.54815565 -0.45184435 1.0 0.46147548 0.53852452 -0.46147548 1.0 0.47110661 0.52889339 -0.47110661 1.0 0.48073774 0.51926226 -0.48073774 1.0 0.49036887 0.50963113 -0.49036887 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47916667 0.47916667 -0.47916667 1.0 0.45833333 0.45833333 -0.45833333 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.39583333 0.39583333 -0.39583333 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.35416667 0.35416667 -0.35416667 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.29166667 0.29166667 -0.29166667 1.0 0.27083333 0.27083333 -0.27083333 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.22916667 0.22916667 -0.22916667 1.0 0.20833333 0.20833333 -0.20833333 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.14583333 0.14583333 -0.14583333 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.10416667 0.10416667 -0.10416667 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.04166667 0.04166667 -0.04166667 1.0 0.02083333 0.02083333 -0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01115109 -0.01115109 0.01115109 1.0 0.02230218 -0.02230218 0.02230218 1.0 0.03345327 -0.03345327 0.03345327 1.0 0.04460436 -0.04460436 0.04460436 1.0 0.05575545 -0.05575545 0.05575545 1.0 0.06690654 -0.06690654 0.06690654 1.0 0.07805763 -0.07805763 0.07805763 1.0 0.08920872 -0.08920872 0.08920872 1.0 0.10035981 -0.10035981 0.10035981 1.0 0.11151090 -0.11151090 0.11151090 1.0 0.12266199 -0.12266199 0.12266199 1.0 0.13381308 -0.13381308 0.13381308 1.0 0.14496417 -0.14496417 0.14496417 1.0 0.15611526 -0.15611526 0.15611526 1.0 0.16726635 -0.16726635 0.16726635 1.0 0.17841744 -0.17841744 0.17841744 1.0 0.18956853 -0.18956853 0.18956853 1.0 0.20071962 -0.20071962 0.20071962 1.0 0.21187071 -0.21187071 0.21187071 1.0 0.22302180 -0.22302180 0.22302180 1.0 0.23417289 -0.23417289 0.23417289 1.0 0.24532398 -0.24532398 0.24532398 1.0 0.25647507 -0.25647507 0.25647507 1.0 0.26762616 -0.26762616 0.26762616 1.0 0.27877725 -0.27877725 0.27877725 1.0 0.28992834 -0.28992834 0.28992834 1.0 0.30107943 -0.30107943 0.30107943 1.0 0.31223052 -0.31223052 0.31223052 1.0 0.32338161 -0.32338161 0.32338161 1.0 0.32338161 -0.32338161 0.32338161 1.0 0.33599721 -0.30028293 0.30028293 1.0 0.34861281 -0.27718424 0.27718424 1.0 0.36122841 -0.25408555 0.25408555 1.0 0.37384401 -0.23098687 0.23098687 1.0 0.38645961 -0.20788818 0.20788818 1.0 0.39907521 -0.18478949 0.18478949 1.0 0.41169081 -0.16169081 0.16169081 1.0 0.42430641 -0.13859212 0.13859212 1.0 0.43692201 -0.11549343 0.11549343 1.0 0.44953760 -0.09239475 0.09239475 1.0 0.46215320 -0.06929606 0.06929606 1.0 0.47476880 -0.04619737 0.04619737 1.0 0.48738440 -0.02309869 0.02309869 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49000000 0.01000000 0.01000000 1.0 0.48000000 0.02000000 0.02000000 1.0 0.47000000 0.03000000 0.03000000 1.0 0.46000000 0.04000000 0.04000000 1.0 0.45000000 0.05000000 0.05000000 1.0 0.44000000 0.06000000 0.06000000 1.0 0.43000000 0.07000000 0.07000000 1.0 0.42000000 0.08000000 0.08000000 1.0 0.41000000 0.09000000 0.09000000 1.0 0.40000000 0.10000000 0.10000000 1.0 0.39000000 0.11000000 0.11000000 1.0 0.38000000 0.12000000 0.12000000 1.0 0.37000000 0.13000000 0.13000000 1.0 0.36000000 0.14000000 0.14000000 1.0 0.35000000 0.15000000 0.15000000 1.0 0.34000000 0.16000000 0.16000000 1.0 0.33000000 0.17000000 0.17000000 1.0 0.32000000 0.18000000 0.18000000 1.0 0.31000000 0.19000000 0.19000000 1.0 0.30000000 0.20000000 0.20000000 1.0 0.29000000 0.21000000 0.21000000 1.0 0.28000000 0.22000000 0.22000000 1.0 0.27000000 0.23000000 0.23000000 1.0 0.26000000 0.24000000 0.24000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.13075900 -0.13075900 0.51600423 1.0 0.14039013 -0.14039013 0.50637310 1.0 0.15002126 -0.15002126 0.49674197 1.0 0.15965239 -0.15965239 0.48711084 1.0 0.16928352 -0.16928352 0.47747971 1.0 0.17891465 -0.17891465 0.46784858 1.0 0.18854578 -0.18854578 0.45821745 1.0 0.19817691 -0.19817691 0.44858631 1.0 0.20780805 -0.20780805 0.43895518 1.0 0.21743918 -0.21743918 0.42932405 1.0 0.22707031 -0.22707031 0.41969292 1.0 0.23670144 -0.23670144 0.41006179 1.0 0.24633257 -0.24633257 0.40043066 1.0 0.25596370 -0.25596370 0.39079953 1.0 0.26559483 -0.26559483 0.38116840 1.0 0.27522596 -0.27522596 0.37153727 1.0 0.28485709 -0.28485709 0.36190614 1.0 0.29448822 -0.29448822 0.35227501 1.0 0.30411935 -0.30411935 0.34264388 1.0 0.31375048 -0.31375048 0.33301275 1.0 0.32338161 -0.32338161 0.32338161 1.0 0.67661839 0.32338161 -0.32338161 1.0 0.66557974 0.33442026 -0.33442026 1.0 0.65454109 0.34545891 -0.34545891 1.0 0.64350244 0.35649756 -0.35649756 1.0 0.63246379 0.36753621 -0.36753621 1.0 0.62142514 0.37857486 -0.37857486 1.0 0.61038649 0.38961351 -0.38961351 1.0 0.59934784 0.40065216 -0.40065216 1.0 0.58830919 0.41169081 -0.41169081 1.0 0.57727054 0.42272946 -0.42272946 1.0 0.56623189 0.43376811 -0.43376811 1.0 0.55519325 0.44480675 -0.44480675 1.0 0.54415460 0.45584540 -0.45584540 1.0 0.53311595 0.46688405 -0.46688405 1.0 0.52207730 0.47792270 -0.47792270 1.0 0.51103865 0.48896135 -0.48896135 1.0 0.50000000 0.50000000 -0.50000000 1.0