! Pwscf input file created with ciftopw.py ! Compound: Rb2Ag2GeS4 &control calculation = 'bands' prefix = 'Rb2Ag2GeS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.0550545731114020 celldm(2) = 1.0000000000000000 celldm(3) = 0.5394809477844859 celldm(4) = 0.1387370055677273 celldm(5) = 0.1387370055677273 celldm(6) = -0.7947644309256452 nat = 18 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 259.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.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 236 0.00000000 0.00000000 0.00000000 1.0 0.01071493 0.01071493 0.00080197 1.0 0.02142985 0.02142985 0.00160394 1.0 0.03214478 0.03214478 0.00240591 1.0 0.04285971 0.04285971 0.00320788 1.0 0.05357463 0.05357463 0.00400985 1.0 0.06428956 0.06428956 0.00481181 1.0 0.07500449 0.07500449 0.00561378 1.0 0.08571941 0.08571941 0.00641575 1.0 0.09643434 0.09643434 0.00721772 1.0 0.10714927 0.10714927 0.00801969 1.0 0.11786419 0.11786419 0.00882166 1.0 0.12857912 0.12857912 0.00962363 1.0 0.13929405 0.13929405 0.01042560 1.0 0.15000897 0.15000897 0.01122757 1.0 0.16072390 0.16072390 0.01202954 1.0 0.17143883 0.17143883 0.01283151 1.0 0.18215375 0.18215375 0.01363347 1.0 0.19286868 0.19286868 0.01443544 1.0 0.20358361 0.20358361 0.01523741 1.0 0.21429853 0.21429853 0.01603938 1.0 0.22501346 0.22501346 0.01684135 1.0 0.23572839 0.23572839 0.01764332 1.0 0.24644331 0.24644331 0.01844529 1.0 0.25715824 0.25715824 0.01924726 1.0 0.26787317 0.26787317 0.02004923 1.0 0.27858809 0.27858809 0.02085120 1.0 0.27858809 0.27858809 0.02085120 1.0 0.28361569 0.28361569 0.04040107 1.0 0.28864328 0.28864328 0.05995095 1.0 0.29367088 0.29367088 0.07950083 1.0 0.29869847 0.29869847 0.09905071 1.0 0.30372607 0.30372607 0.11860059 1.0 0.30875366 0.30875366 0.13815047 1.0 0.31378126 0.31378126 0.15770034 1.0 0.31880885 0.31880885 0.17725022 1.0 0.32383645 0.32383645 0.19680010 1.0 0.32886404 0.32886404 0.21634998 1.0 0.33389163 0.33389163 0.23589986 1.0 0.33891923 0.33891923 0.25544973 1.0 0.34394682 0.34394682 0.27499961 1.0 0.34897442 0.34897442 0.29454949 1.0 0.35400201 0.35400201 0.31409937 1.0 0.35902961 0.35902961 0.33364925 1.0 0.36405720 0.36405720 0.35319912 1.0 0.36908480 0.36908480 0.37274900 1.0 0.37411239 0.37411239 0.39229888 1.0 0.37913999 0.37913999 0.41184876 1.0 0.37913999 0.37913999 0.41184876 1.0 0.37169170 0.37169170 0.41992301 1.0 0.36424341 0.36424341 0.42799727 1.0 0.35679512 0.35679512 0.43607152 1.0 0.34934683 0.34934683 0.44414578 1.0 0.34189854 0.34189854 0.45222003 1.0 0.33445026 0.33445026 0.46029429 1.0 0.32700197 0.32700197 0.46836854 1.0 0.31955368 0.31955368 0.47644280 1.0 0.31210539 0.31210539 0.48451705 1.0 0.30465710 0.30465710 0.49259131 1.0 0.29720881 0.29720881 0.50066556 1.0 0.28976053 0.28976053 0.50873981 1.0 0.28231224 0.28231224 0.51681407 1.0 0.27486395 0.27486395 0.52488832 1.0 0.26741566 0.26741566 0.53296258 1.0 0.25996737 0.25996737 0.54103683 1.0 0.25251908 0.25251908 0.54911109 1.0 0.24507079 0.24507079 0.55718534 1.0 0.23762251 0.23762251 0.56525960 1.0 0.23017422 0.23017422 0.57333385 1.0 0.22272593 0.22272593 0.58140811 1.0 0.21527764 0.21527764 0.58948236 1.0 0.20782935 0.20782935 0.59755662 1.0 0.20038106 0.20038106 0.60563087 1.0 0.19293278 0.19293278 0.61370512 1.0 0.18548449 0.18548449 0.62177938 1.0 0.17803620 0.17803620 0.62985363 1.0 0.17803620 0.17803620 0.62985363 1.0 0.16616712 0.16616712 0.62119673 1.0 0.15429804 0.15429804 0.61253982 1.0 0.14242896 0.14242896 0.60388291 1.0 0.13055988 0.13055988 0.59522600 1.0 0.11869080 0.11869080 0.58656909 1.0 0.10682172 0.10682172 0.57791218 1.0 0.09495264 0.09495264 0.56925527 1.0 0.08308356 0.08308356 0.56059836 1.0 0.07121448 0.07121448 0.55194145 1.0 0.05934540 0.05934540 0.54328454 1.0 0.04747632 0.04747632 0.53462764 1.0 0.03560724 0.03560724 0.52597073 1.0 0.02373816 0.02373816 0.51731382 1.0 0.01186908 0.01186908 0.50865691 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03333333 -0.03333333 0.50000000 1.0 0.06666667 -0.06666667 0.50000000 1.0 0.10000000 -0.10000000 0.50000000 1.0 0.13333333 -0.13333333 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.20000000 -0.20000000 0.50000000 1.0 0.23333333 -0.23333333 0.50000000 1.0 0.26666667 -0.26666667 0.50000000 1.0 0.30000000 -0.30000000 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.36666667 -0.36666667 0.50000000 1.0 0.40000000 -0.40000000 0.50000000 1.0 0.43333333 -0.43333333 0.50000000 1.0 0.46666667 -0.46666667 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.51098727 -0.48901273 0.50801375 1.0 0.52197455 -0.47802545 0.51602750 1.0 0.53296182 -0.46703818 0.52404125 1.0 0.54394910 -0.45605090 0.53205500 1.0 0.55493637 -0.44506363 0.54006875 1.0 0.56592364 -0.43407636 0.54808250 1.0 0.57691092 -0.42308908 0.55609624 1.0 0.58789819 -0.41210181 0.56410999 1.0 0.59888547 -0.40111453 0.57212374 1.0 0.60987274 -0.39012726 0.58013749 1.0 0.62086001 -0.37913999 0.58815124 1.0 0.82196380 -0.17803620 0.37014637 1.0 0.81693621 -0.18306379 0.35059649 1.0 0.81190861 -0.18809139 0.33104661 1.0 0.80688102 -0.19311898 0.31149673 1.0 0.80185342 -0.19814658 0.29194685 1.0 0.79682583 -0.20317417 0.27239698 1.0 0.79179823 -0.20820177 0.25284710 1.0 0.78677064 -0.21322936 0.23329722 1.0 0.78174304 -0.21825696 0.21374734 1.0 0.77671545 -0.22328455 0.19419746 1.0 0.77168785 -0.22831215 0.17464758 1.0 0.76666026 -0.23333974 0.15509771 1.0 0.76163266 -0.23836734 0.13554783 1.0 0.75660507 -0.24339493 0.11599795 1.0 0.75157748 -0.24842252 0.09644807 1.0 0.74654988 -0.25345012 0.07689819 1.0 0.74152229 -0.25847771 0.05734832 1.0 0.73649469 -0.26350531 0.03779844 1.0 0.73146710 -0.26853290 0.01824856 1.0 0.72643950 -0.27356050 -0.00130132 1.0 0.72141191 -0.27858809 -0.02085120 1.0 0.72141191 -0.27858809 -0.02085120 1.0 0.71134773 -0.28865227 -0.01990341 1.0 0.70128355 -0.29871645 -0.01895563 1.0 0.69121937 -0.30878063 -0.01800785 1.0 0.68115520 -0.31884480 -0.01706007 1.0 0.67109102 -0.32890898 -0.01611229 1.0 0.66102684 -0.33897316 -0.01516451 1.0 0.65096266 -0.34903734 -0.01421672 1.0 0.64089849 -0.35910151 -0.01326894 1.0 0.63083431 -0.36916569 -0.01232116 1.0 0.62077013 -0.37922987 -0.01137338 1.0 0.61070595 -0.38929405 -0.01042560 1.0 0.60064178 -0.39935822 -0.00947782 1.0 0.59057760 -0.40942240 -0.00853003 1.0 0.58051342 -0.41948658 -0.00758225 1.0 0.57044924 -0.42955076 -0.00663447 1.0 0.56038507 -0.43961493 -0.00568669 1.0 0.55032089 -0.44967911 -0.00473891 1.0 0.54025671 -0.45974329 -0.00379113 1.0 0.53019253 -0.46980747 -0.00284334 1.0 0.52012836 -0.47987164 -0.00189556 1.0 0.51006418 -0.48993582 -0.00094778 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.46666667 -0.46666667 0.00000000 1.0 0.43333333 -0.43333333 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.36666667 -0.36666667 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.26666667 -0.26666667 0.00000000 1.0 0.23333333 -0.23333333 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.13333333 -0.13333333 0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.06666667 -0.06666667 0.00000000 1.0 0.03333333 -0.03333333 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 -0.00000000 1.0 0.04000000 0.00000000 -0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.08000000 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 0.00000000 -0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.32000000 0.00000000 -0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 -0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.48275862 1.0 0.46551724 0.00000000 0.46551724 1.0 0.44827586 0.00000000 0.44827586 1.0 0.43103448 0.00000000 0.43103448 1.0 0.41379310 0.00000000 0.41379310 1.0 0.39655172 0.00000000 0.39655172 1.0 0.37931034 0.00000000 0.37931034 1.0 0.36206897 0.00000000 0.36206897 1.0 0.34482759 0.00000000 0.34482759 1.0 0.32758621 0.00000000 0.32758621 1.0 0.31034483 0.00000000 0.31034483 1.0 0.29310345 0.00000000 0.29310345 1.0 0.27586207 0.00000000 0.27586207 1.0 0.25862069 0.00000000 0.25862069 1.0 0.24137931 0.00000000 0.24137931 1.0 0.22413793 0.00000000 0.22413793 1.0 0.20689655 0.00000000 0.20689655 1.0 0.18965517 0.00000000 0.18965517 1.0 0.17241379 -0.00000000 0.17241379 1.0 0.15517241 0.00000000 0.15517241 1.0 0.13793103 -0.00000000 0.13793103 1.0 0.12068966 0.00000000 0.12068966 1.0 0.10344828 0.00000000 0.10344828 1.0 0.08620690 0.00000000 0.08620690 1.0 0.06896552 0.00000000 0.06896552 1.0 0.05172414 0.00000000 0.05172414 1.0 0.03448276 0.00000000 0.03448276 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0