! Pwscf input file created with ciftopw.py ! Compound: Ba(GeRu)2 &control calculation = 'bands' prefix = 'BaxGeRux2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6316320489596698 celldm(2) = 0.8597832218107337 celldm(3) = 0.7448934679398483 celldm(4) = 0.2296001935809285 celldm(5) = 0.5474870737744696 celldm(6) = 0.6887555373745753 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 0.01666667 1.0 0.03333333 0.00000000 0.03333333 1.0 0.05000000 0.00000000 0.05000000 1.0 0.06666667 0.00000000 0.06666667 1.0 0.08333333 0.00000000 0.08333333 1.0 0.10000000 0.00000000 0.10000000 1.0 0.11666667 0.00000000 0.11666667 1.0 0.13333333 0.00000000 0.13333333 1.0 0.15000000 0.00000000 0.15000000 1.0 0.16666667 0.00000000 0.16666667 1.0 0.18333333 0.00000000 0.18333333 1.0 0.20000000 0.00000000 0.20000000 1.0 0.21666667 0.00000000 0.21666667 1.0 0.23333333 0.00000000 0.23333333 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26666667 0.00000000 0.26666667 1.0 0.28333333 0.00000000 0.28333333 1.0 0.30000000 0.00000000 0.30000000 1.0 0.31666667 0.00000000 0.31666667 1.0 0.33333333 0.00000000 0.33333333 1.0 0.35000000 0.00000000 0.35000000 1.0 0.36666667 0.00000000 0.36666667 1.0 0.38333333 0.00000000 0.38333333 1.0 0.40000000 0.00000000 0.40000000 1.0 0.41666667 0.00000000 0.41666667 1.0 0.43333333 0.00000000 0.43333333 1.0 0.45000000 0.00000000 0.45000000 1.0 0.46666667 0.00000000 0.46666667 1.0 0.48333333 0.00000000 0.48333333 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.52000000 0.02000000 0.50000000 1.0 0.54000000 0.04000000 0.50000000 1.0 0.56000000 0.06000000 0.50000000 1.0 0.58000000 0.08000000 0.50000000 1.0 0.60000000 0.10000000 0.50000000 1.0 0.62000000 0.12000000 0.50000000 1.0 0.64000000 0.14000000 0.50000000 1.0 0.66000000 0.16000000 0.50000000 1.0 0.68000000 0.18000000 0.50000000 1.0 0.70000000 0.20000000 0.50000000 1.0 0.72000000 0.22000000 0.50000000 1.0 0.74000000 0.24000000 0.50000000 1.0 0.76000000 0.26000000 0.50000000 1.0 0.78000000 0.28000000 0.50000000 1.0 0.80000000 0.30000000 0.50000000 1.0 0.82000000 0.32000000 0.50000000 1.0 0.84000000 0.34000000 0.50000000 1.0 0.86000000 0.36000000 0.50000000 1.0 0.88000000 0.38000000 0.50000000 1.0 0.90000000 0.40000000 0.50000000 1.0 0.92000000 0.42000000 0.50000000 1.0 0.94000000 0.44000000 0.50000000 1.0 0.96000000 0.46000000 0.50000000 1.0 0.98000000 0.48000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.98333333 0.50000000 0.48333333 1.0 0.96666667 0.50000000 0.46666667 1.0 0.95000000 0.50000000 0.45000000 1.0 0.93333333 0.50000000 0.43333333 1.0 0.91666667 0.50000000 0.41666667 1.0 0.90000000 0.50000000 0.40000000 1.0 0.88333333 0.50000000 0.38333333 1.0 0.86666667 0.50000000 0.36666667 1.0 0.85000000 0.50000000 0.35000000 1.0 0.83333333 0.50000000 0.33333333 1.0 0.81666667 0.50000000 0.31666667 1.0 0.80000000 0.50000000 0.30000000 1.0 0.78333333 0.50000000 0.28333333 1.0 0.76666667 0.50000000 0.26666667 1.0 0.75000000 0.50000000 0.25000000 1.0 0.73333333 0.50000000 0.23333333 1.0 0.71666667 0.50000000 0.21666667 1.0 0.70000000 0.50000000 0.20000000 1.0 0.68333333 0.50000000 0.18333333 1.0 0.66666667 0.50000000 0.16666667 1.0 0.65000000 0.50000000 0.15000000 1.0 0.63333333 0.50000000 0.13333333 1.0 0.61666667 0.50000000 0.11666667 1.0 0.60000000 0.50000000 0.10000000 1.0 0.58333333 0.50000000 0.08333333 1.0 0.56666667 0.50000000 0.06666667 1.0 0.55000000 0.50000000 0.05000000 1.0 0.53333333 0.50000000 0.03333333 1.0 0.51666667 0.50000000 0.01666667 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48000000 0.48000000 0.00000000 1.0 0.46000000 0.46000000 0.00000000 1.0 0.44000000 0.44000000 0.00000000 1.0 0.42000000 0.42000000 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.38000000 0.38000000 0.00000000 1.0 0.36000000 0.36000000 0.00000000 1.0 0.34000000 0.34000000 0.00000000 1.0 0.32000000 0.32000000 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.28000000 0.28000000 0.00000000 1.0 0.26000000 0.26000000 0.00000000 1.0 0.24000000 0.24000000 0.00000000 1.0 0.22000000 0.22000000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.18000000 0.18000000 0.00000000 1.0 0.16000000 0.16000000 0.00000000 1.0 0.14000000 0.14000000 0.00000000 1.0 0.12000000 0.12000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.01005551 0.01005551 1.0 -0.00000000 0.02011103 0.02011103 1.0 -0.00000000 0.03016654 0.03016654 1.0 -0.00000000 0.04022205 0.04022205 1.0 -0.00000000 0.05027757 0.05027757 1.0 -0.00000000 0.06033308 0.06033308 1.0 -0.00000000 0.07038860 0.07038860 1.0 -0.00000000 0.08044411 0.08044411 1.0 -0.00000000 0.09049962 0.09049962 1.0 -0.00000000 0.10055514 0.10055514 1.0 -0.00000000 0.11061065 0.11061065 1.0 -0.00000000 0.12066616 0.12066616 1.0 -0.00000000 0.13072168 0.13072168 1.0 -0.00000000 0.14077719 0.14077719 1.0 -0.00000000 0.15083271 0.15083271 1.0 -0.00000000 0.16088822 0.16088822 1.0 -0.00000000 0.17094373 0.17094373 1.0 -0.00000000 0.18099925 0.18099925 1.0 -0.00000000 0.19105476 0.19105476 1.0 -0.00000000 0.20111027 0.20111027 1.0 -0.00000000 0.21116579 0.21116579 1.0 -0.00000000 0.22122130 0.22122130 1.0 -0.00000000 0.23127682 0.23127682 1.0 -0.00000000 0.24133233 0.24133233 1.0 -0.00000000 0.25138784 0.25138784 1.0 -0.00000000 0.26144336 0.26144336 1.0 -0.00000000 0.27149887 0.27149887 1.0 -0.00000000 0.28155438 0.28155438 1.0 -0.00000000 0.29160990 0.29160990 1.0 -0.00000000 0.30166541 0.30166541 1.0 -0.00000000 0.31172093 0.31172093 1.0 -0.00000000 0.32177644 0.32177644 1.0 -0.00000000 0.33183195 0.33183195 1.0 -0.00000000 0.34188747 0.34188747 1.0 -0.00000000 0.35194298 0.35194298 1.0 -0.00000000 0.36199849 0.36199849 1.0 -0.00000000 0.37205401 0.37205401 1.0 -0.00000000 0.38210952 0.38210952 1.0 -0.00000000 0.39216504 0.39216504 1.0 -0.00000000 0.40222055 0.40222055 1.0 -0.00000000 0.40222055 0.40222055 1.0 0.01428571 0.39706958 0.41135529 1.0 0.02857143 0.39191860 0.42049003 1.0 0.04285714 0.38676763 0.42962477 1.0 0.05714286 0.38161666 0.43875951 1.0 0.07142857 0.37646568 0.44789425 1.0 0.08571429 0.37131471 0.45702899 1.0 0.10000000 0.36616374 0.46616374 1.0 0.11428571 0.36101276 0.47529848 1.0 0.12857143 0.35586179 0.48443322 1.0 0.14285714 0.35071082 0.49356796 1.0 0.15714286 0.34555984 0.50270270 1.0 0.17142857 0.34040887 0.51183744 1.0 0.18571429 0.33525790 0.52097218 1.0 0.20000000 0.33010692 0.53010692 1.0 0.21428571 0.32495595 0.53924166 1.0 0.22857143 0.31980498 0.54837640 1.0 0.24285714 0.31465400 0.55751114 1.0 0.25714286 0.30950303 0.56664589 1.0 0.27142857 0.30435206 0.57578063 1.0 0.28571429 0.29920108 0.58491537 1.0 0.30000000 0.29405011 0.59405011 1.0 0.31428571 0.28889913 0.60318485 1.0 0.32857143 0.28374816 0.61231959 1.0 0.34285714 0.27859719 0.62145433 1.0 0.35714286 0.27344621 0.63058907 1.0 0.37142857 0.26829524 0.63972381 1.0 0.38571429 0.26314427 0.64885855 1.0 0.40000000 0.25799329 0.65799329 1.0 0.41428571 0.25284232 0.66712804 1.0 0.42857143 0.24769135 0.67626278 1.0 0.44285714 0.24254037 0.68539752 1.0 0.45714286 0.23738940 0.69453226 1.0 0.47142857 0.23223843 0.70366700 1.0 0.48571429 0.22708745 0.71280174 1.0 0.50000000 0.22193648 0.72193648 1.0 0.50000000 0.22193648 0.72193648 1.0 0.50000000 0.21184846 0.71184846 1.0 0.50000000 0.20176044 0.70176044 1.0 0.50000000 0.19167242 0.69167242 1.0 0.50000000 0.18158439 0.68158439 1.0 0.50000000 0.17149637 0.67149637 1.0 0.50000000 0.16140835 0.66140835 1.0 0.50000000 0.15132033 0.65132033 1.0 0.50000000 0.14123231 0.64123231 1.0 0.50000000 0.13114428 0.63114428 1.0 0.50000000 0.12105626 0.62105626 1.0 0.50000000 0.11096824 0.61096824 1.0 0.50000000 0.10088022 0.60088022 1.0 0.50000000 0.09079220 0.59079220 1.0 0.50000000 0.08070417 0.58070417 1.0 0.50000000 0.07061615 0.57061615 1.0 0.50000000 0.06052813 0.56052813 1.0 0.50000000 0.05044011 0.55044011 1.0 0.50000000 0.04035209 0.54035209 1.0 0.50000000 0.03026407 0.53026407 1.0 0.50000000 0.02017604 0.52017604 1.0 0.50000000 0.01008802 0.51008802 1.0 0.50000000 0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50977795 0.50977795 1.0 1.00000000 0.51955589 0.51955589 1.0 1.00000000 0.52933384 0.52933384 1.0 1.00000000 0.53911178 0.53911178 1.0 1.00000000 0.54888973 0.54888973 1.0 1.00000000 0.55866767 0.55866767 1.0 1.00000000 0.56844562 0.56844562 1.0 1.00000000 0.57822356 0.57822356 1.0 1.00000000 0.58800151 0.58800151 1.0 1.00000000 0.59777945 0.59777945 1.0 -0.00000000 0.40222055 0.40222055 1.0 0.01785714 0.41564351 0.39778637 1.0 0.03571429 0.42906648 0.39335219 1.0 0.05357143 0.44248944 0.38891801 1.0 0.07142857 0.45591240 0.38448383 1.0 0.08928571 0.46933537 0.38004965 1.0 0.10714286 0.48275833 0.37561547 1.0 0.12500000 0.49618129 0.37118129 1.0 0.14285714 0.50960426 0.36674711 1.0 0.16071429 0.52302722 0.36231293 1.0 0.17857143 0.53645018 0.35787875 1.0 0.19642857 0.54987314 0.35344457 1.0 0.21428571 0.56329611 0.34901039 1.0 0.23214286 0.57671907 0.34457621 1.0 0.25000000 0.59014203 0.34014203 1.0 0.26785714 0.60356500 0.33570785 1.0 0.28571429 0.61698796 0.33127367 1.0 0.30357143 0.63041092 0.32683950 1.0 0.32142857 0.64383389 0.32240532 1.0 0.33928571 0.65725685 0.31797114 1.0 0.35714286 0.67067981 0.31353696 1.0 0.37500000 0.68410278 0.30910278 1.0 0.39285714 0.69752574 0.30466860 1.0 0.41071429 0.71094870 0.30023442 1.0 0.42857143 0.72437167 0.29580024 1.0 0.44642857 0.73779463 0.29136606 1.0 0.46428571 0.75121759 0.28693188 1.0 0.48214286 0.76464056 0.28249770 1.0 0.50000000 0.77806352 0.27806352 1.0 0.50000000 0.77806352 0.27806352 1.0 0.50000000 0.76813268 0.26813268 1.0 0.50000000 0.75820184 0.25820184 1.0 0.50000000 0.74827100 0.24827100 1.0 0.50000000 0.73834016 0.23834016 1.0 0.50000000 0.72840932 0.22840932 1.0 0.50000000 0.71847848 0.21847848 1.0 0.50000000 0.70854764 0.20854764 1.0 0.50000000 0.69861680 0.19861680 1.0 0.50000000 0.68868596 0.18868596 1.0 0.50000000 0.67875512 0.17875512 1.0 0.50000000 0.66882428 0.16882428 1.0 0.50000000 0.65889344 0.15889344 1.0 0.50000000 0.64896260 0.14896260 1.0 0.50000000 0.63903176 0.13903176 1.0 0.50000000 0.62910092 0.12910092 1.0 0.50000000 0.61917008 0.11917008 1.0 0.50000000 0.60923924 0.10923924 1.0 0.50000000 0.59930840 0.09930840 1.0 0.50000000 0.58937756 0.08937756 1.0 0.50000000 0.57944672 0.07944672 1.0 0.50000000 0.56951588 0.06951588 1.0 0.50000000 0.55958504 0.05958504 1.0 0.50000000 0.54965420 0.04965420 1.0 0.50000000 0.53972336 0.03972336 1.0 0.50000000 0.52979252 0.02979252 1.0 0.50000000 0.51986168 0.01986168 1.0 0.50000000 0.50993084 0.00993084 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48437500 0.48437500 0.48437500 1.0 0.46875000 0.46875000 0.46875000 1.0 0.45312500 0.45312500 0.45312500 1.0 0.43750000 0.43750000 0.43750000 1.0 0.42187500 0.42187500 0.42187500 1.0 0.40625000 0.40625000 0.40625000 1.0 0.39062500 0.39062500 0.39062500 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35937500 0.35937500 0.35937500 1.0 0.34375000 0.34375000 0.34375000 1.0 0.32812500 0.32812500 0.32812500 1.0 0.31250000 0.31250000 0.31250000 1.0 0.29687500 0.29687500 0.29687500 1.0 0.28125000 0.28125000 0.28125000 1.0 0.26562500 0.26562500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.23437500 0.23437500 1.0 0.21875000 0.21875000 0.21875000 1.0 0.20312500 0.20312500 0.20312500 1.0 0.18750000 0.18750000 0.18750000 1.0 0.17187500 0.17187500 0.17187500 1.0 0.15625000 0.15625000 0.15625000 1.0 0.14062500 0.14062500 0.14062500 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10937500 0.10937500 0.10937500 1.0 0.09375000 0.09375000 0.09375000 1.0 0.07812500 0.07812500 0.07812500 1.0 0.06250000 0.06250000 0.06250000 1.0 0.04687500 0.04687500 0.04687500 1.0 0.03125000 0.03125000 0.03125000 1.0 0.01562500 0.01562500 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0