! Pwscf input file created with ciftopw.py ! Compound: Ba(AlGe)2 &control calculation = 'bands' prefix = 'BaxAlGex2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8870545391798395 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8378420227024659 celldm(5) = -0.8378420227024659 celldm(6) = 0.6756840454049317 nat = 5 ntyp = 3 ecutwfc = 38.00000000 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 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 329 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00925926 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.03703704 1.0 -0.00000000 0.00000000 0.04629630 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06481481 1.0 0.00000000 0.00000000 0.07407407 1.0 -0.00000000 0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.09259259 1.0 0.00000000 0.00000000 0.10185185 1.0 0.00000000 0.00000000 0.11111111 1.0 -0.00000000 0.00000000 0.12037037 1.0 0.00000000 0.00000000 0.12962963 1.0 -0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.14814815 1.0 0.00000000 0.00000000 0.15740741 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.17592593 1.0 -0.00000000 0.00000000 0.18518519 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.20370370 1.0 -0.00000000 0.00000000 0.21296296 1.0 0.00000000 0.00000000 0.22222222 1.0 -0.00000000 0.00000000 0.23148148 1.0 -0.00000000 0.00000000 0.24074074 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.26851852 1.0 -0.00000000 0.00000000 0.27777778 1.0 -0.00000000 0.00000000 0.28703704 1.0 0.00000000 0.00000000 0.29629630 1.0 -0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.31481481 1.0 -0.00000000 0.00000000 0.32407407 1.0 -0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34259259 1.0 -0.00000000 0.00000000 0.35185185 1.0 -0.00000000 0.00000000 0.36111111 1.0 -0.00000000 0.00000000 0.37037037 1.0 -0.00000000 0.00000000 0.37962963 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.39814815 1.0 0.00000000 0.00000000 0.40740741 1.0 -0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.43518519 1.0 0.00000000 0.00000000 0.44444444 1.0 -0.00000000 0.00000000 0.45370370 1.0 -0.00000000 0.00000000 0.46296296 1.0 -0.00000000 0.00000000 0.47222222 1.0 -0.00000000 0.00000000 0.48148148 1.0 -0.00000000 0.00000000 0.49074074 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00806427 0.00806427 0.50000000 1.0 -0.01612854 0.01612854 0.50000000 1.0 -0.02419280 0.02419280 0.50000000 1.0 -0.03225707 0.03225707 0.50000000 1.0 -0.04032134 0.04032134 0.50000000 1.0 -0.04838561 0.04838561 0.50000000 1.0 -0.04838561 0.04838561 0.50000000 1.0 -0.05502699 0.05502699 0.49335861 1.0 -0.06166838 0.06166838 0.48671722 1.0 -0.06830977 0.06830977 0.48007584 1.0 -0.07495116 0.07495116 0.47343445 1.0 -0.08159255 0.08159255 0.46679306 1.0 -0.08823394 0.08823394 0.46015167 1.0 -0.09487532 0.09487532 0.45351028 1.0 -0.10151671 0.10151671 0.44686889 1.0 -0.10815810 0.10815810 0.44022751 1.0 -0.11479949 0.11479949 0.43358612 1.0 -0.12144088 0.12144088 0.42694473 1.0 -0.12808226 0.12808226 0.42030334 1.0 -0.13472365 0.13472365 0.41366195 1.0 -0.14136504 0.14136504 0.40702057 1.0 -0.14800643 0.14800643 0.40037918 1.0 -0.15464782 0.15464782 0.39373779 1.0 -0.16128920 0.16128920 0.38709640 1.0 -0.16793059 0.16793059 0.38045501 1.0 -0.17457198 0.17457198 0.37381363 1.0 -0.18121337 0.18121337 0.36717224 1.0 -0.18785476 0.18785476 0.36053085 1.0 -0.19449615 0.19449615 0.35388946 1.0 -0.20113753 0.20113753 0.34724807 1.0 -0.20777892 0.20777892 0.34060668 1.0 -0.21442031 0.21442031 0.33396530 1.0 -0.22106170 0.22106170 0.32732391 1.0 -0.22770309 0.22770309 0.32068252 1.0 -0.23434447 0.23434447 0.31404113 1.0 -0.24098586 0.24098586 0.30739974 1.0 -0.24762725 0.24762725 0.30075836 1.0 -0.25426864 0.25426864 0.29411697 1.0 -0.26091003 0.26091003 0.28747558 1.0 -0.26755142 0.26755142 0.28083419 1.0 -0.27419280 0.27419280 0.27419280 1.0 -0.27419280 0.27419280 0.27419280 1.0 -0.26766440 0.26766440 0.26766440 1.0 -0.26113600 0.26113600 0.26113600 1.0 -0.25460760 0.25460760 0.25460760 1.0 -0.24807920 0.24807920 0.24807920 1.0 -0.24155080 0.24155080 0.24155080 1.0 -0.23502240 0.23502240 0.23502240 1.0 -0.22849400 0.22849400 0.22849400 1.0 -0.22196560 0.22196560 0.22196560 1.0 -0.21543720 0.21543720 0.21543720 1.0 -0.20890880 0.20890880 0.20890880 1.0 -0.20238040 0.20238040 0.20238040 1.0 -0.19585200 0.19585200 0.19585200 1.0 -0.18932360 0.18932360 0.18932360 1.0 -0.18279520 0.18279520 0.18279520 1.0 -0.17626680 0.17626680 0.17626680 1.0 -0.16973840 0.16973840 0.16973840 1.0 -0.16321000 0.16321000 0.16321000 1.0 -0.15668160 0.15668160 0.15668160 1.0 -0.15015320 0.15015320 0.15015320 1.0 -0.14362480 0.14362480 0.14362480 1.0 -0.13709640 0.13709640 0.13709640 1.0 -0.13056800 0.13056800 0.13056800 1.0 -0.12403960 0.12403960 0.12403960 1.0 -0.11751120 0.11751120 0.11751120 1.0 -0.11098280 0.11098280 0.11098280 1.0 -0.10445440 0.10445440 0.10445440 1.0 -0.09792600 0.09792600 0.09792600 1.0 -0.09139760 0.09139760 0.09139760 1.0 -0.08486920 0.08486920 0.08486920 1.0 -0.07834080 0.07834080 0.07834080 1.0 -0.07181240 0.07181240 0.07181240 1.0 -0.06528400 0.06528400 0.06528400 1.0 -0.05875560 0.05875560 0.05875560 1.0 -0.05222720 0.05222720 0.05222720 1.0 -0.04569880 0.04569880 0.04569880 1.0 -0.03917040 0.03917040 0.03917040 1.0 -0.03264200 0.03264200 0.03264200 1.0 -0.02611360 0.02611360 0.02611360 1.0 -0.01958520 0.01958520 0.01958520 1.0 -0.01305680 0.01305680 0.01305680 1.0 -0.00652840 0.00652840 0.00652840 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 -0.02083333 1.0 0.04166667 0.04166667 -0.04166667 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.10416667 0.10416667 -0.10416667 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.14583333 0.14583333 -0.14583333 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.20833333 0.20833333 -0.20833333 1.0 0.22916667 0.22916667 -0.22916667 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27083333 0.27083333 -0.27083333 1.0 0.29166667 0.29166667 -0.29166667 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35416667 0.35416667 -0.35416667 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.39583333 0.39583333 -0.39583333 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.45833333 0.45833333 -0.45833333 1.0 0.47916667 0.47916667 -0.47916667 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49335861 0.50664139 -0.49335861 1.0 0.48671722 0.51328278 -0.48671722 1.0 0.48007584 0.51992416 -0.48007584 1.0 0.47343445 0.52656555 -0.47343445 1.0 0.46679306 0.53320694 -0.46679306 1.0 0.46015167 0.53984833 -0.46015167 1.0 0.45351028 0.54648972 -0.45351028 1.0 0.44686889 0.55313111 -0.44686889 1.0 0.44022751 0.55977249 -0.44022751 1.0 0.43358612 0.56641388 -0.43358612 1.0 0.42694473 0.57305527 -0.42694473 1.0 0.42030334 0.57969666 -0.42030334 1.0 0.41366195 0.58633805 -0.41366195 1.0 0.40702057 0.59297943 -0.40702057 1.0 0.40037918 0.59962082 -0.40037918 1.0 0.39373779 0.60626221 -0.39373779 1.0 0.38709640 0.61290360 -0.38709640 1.0 0.38045501 0.61954499 -0.38045501 1.0 0.37381363 0.62618637 -0.37381363 1.0 0.36717224 0.63282776 -0.36717224 1.0 0.36053085 0.63946915 -0.36053085 1.0 0.35388946 0.64611054 -0.35388946 1.0 0.34724807 0.65275193 -0.34724807 1.0 0.34060668 0.65939332 -0.34060668 1.0 0.33396530 0.66603470 -0.33396530 1.0 0.32732391 0.67267609 -0.32732391 1.0 0.32068252 0.67931748 -0.32068252 1.0 0.31404113 0.68595887 -0.31404113 1.0 0.30739974 0.69260026 -0.30739974 1.0 0.30075836 0.69924164 -0.30075836 1.0 0.29411697 0.70588303 -0.29411697 1.0 0.28747558 0.71252442 -0.28747558 1.0 0.28083419 0.71916581 -0.28083419 1.0 0.27419280 0.72580720 -0.27419280 1.0 0.27419280 0.72580720 -0.27419280 1.0 0.25310105 0.70843741 -0.25310105 1.0 0.23200930 0.69106763 -0.23200930 1.0 0.21091754 0.67369784 -0.21091754 1.0 0.18982579 0.65632806 -0.18982579 1.0 0.16873403 0.63895827 -0.16873403 1.0 0.14764228 0.62158849 -0.14764228 1.0 0.12655052 0.60421871 -0.12655052 1.0 0.10545877 0.58684892 -0.10545877 1.0 0.08436702 0.56947914 -0.08436702 1.0 0.06327526 0.55210935 -0.06327526 1.0 0.04218351 0.53473957 -0.04218351 1.0 0.02109175 0.51736978 -0.02109175 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00657895 0.49342105 0.00657895 1.0 0.01315789 0.48684211 0.01315789 1.0 0.01973684 0.48026316 0.01973684 1.0 0.02631579 0.47368421 0.02631579 1.0 0.03289474 0.46710526 0.03289474 1.0 0.03947368 0.46052632 0.03947368 1.0 0.04605263 0.45394737 0.04605263 1.0 0.05263158 0.44736842 0.05263158 1.0 0.05921053 0.44078947 0.05921053 1.0 0.06578947 0.43421053 0.06578947 1.0 0.07236842 0.42763158 0.07236842 1.0 0.07894737 0.42105263 0.07894737 1.0 0.08552632 0.41447368 0.08552632 1.0 0.09210526 0.40789474 0.09210526 1.0 0.09868421 0.40131579 0.09868421 1.0 0.10526316 0.39473684 0.10526316 1.0 0.11184211 0.38815789 0.11184211 1.0 0.11842105 0.38157895 0.11842105 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13157895 0.36842105 0.13157895 1.0 0.13815789 0.36184211 0.13815789 1.0 0.14473684 0.35526316 0.14473684 1.0 0.15131579 0.34868421 0.15131579 1.0 0.15789474 0.34210526 0.15789474 1.0 0.16447368 0.33552632 0.16447368 1.0 0.17105263 0.32894737 0.17105263 1.0 0.17763158 0.32236842 0.17763158 1.0 0.18421053 0.31578947 0.18421053 1.0 0.19078947 0.30921053 0.19078947 1.0 0.19736842 0.30263158 0.19736842 1.0 0.20394737 0.29605263 0.20394737 1.0 0.21052632 0.28947368 0.21052632 1.0 0.21710526 0.28289474 0.21710526 1.0 0.22368421 0.27631579 0.22368421 1.0 0.23026316 0.26973684 0.23026316 1.0 0.23684211 0.26315789 0.23684211 1.0 0.24342105 0.25657895 0.24342105 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26923077 0.26923077 0.22704726 1.0 0.28846154 0.28846154 0.20409452 1.0 0.30769231 0.30769231 0.18114178 1.0 0.32692308 0.32692308 0.15818904 1.0 0.34615385 0.34615385 0.13523631 1.0 0.36538462 0.36538462 0.11228357 1.0 0.38461538 0.38461538 0.08933083 1.0 0.40384615 0.40384615 0.06637809 1.0 0.42307692 0.42307692 0.04342535 1.0 0.44230769 0.44230769 0.02047261 1.0 0.46153846 0.46153846 -0.00248013 1.0 0.48076923 0.48076923 -0.02543287 1.0 0.50000000 0.50000000 -0.04838561 1.0 0.50000000 0.50000000 -0.04838561 1.0 0.50000000 0.50000000 -0.05779424 1.0 0.50000000 0.50000000 -0.06720287 1.0 0.50000000 0.50000000 -0.07661151 1.0 0.50000000 0.50000000 -0.08602014 1.0 0.50000000 0.50000000 -0.09542877 1.0 0.50000000 0.50000000 -0.10483741 1.0 0.50000000 0.50000000 -0.11424604 1.0 0.50000000 0.50000000 -0.12365467 1.0 0.50000000 0.50000000 -0.13306331 1.0 0.50000000 0.50000000 -0.14247194 1.0 0.50000000 0.50000000 -0.15188057 1.0 0.50000000 0.50000000 -0.16128920 1.0 0.50000000 0.50000000 -0.17069784 1.0 0.50000000 0.50000000 -0.18010647 1.0 0.50000000 0.50000000 -0.18951510 1.0 0.50000000 0.50000000 -0.19892374 1.0 0.50000000 0.50000000 -0.20833237 1.0 0.50000000 0.50000000 -0.21774100 1.0 0.50000000 0.50000000 -0.22714964 1.0 0.50000000 0.50000000 -0.23655827 1.0 0.50000000 0.50000000 -0.24596690 1.0 0.50000000 0.50000000 -0.25537554 1.0 0.50000000 0.50000000 -0.26478417 1.0 0.50000000 0.50000000 -0.27419280 1.0 0.50000000 0.50000000 -0.28360144 1.0 0.50000000 0.50000000 -0.29301007 1.0 0.50000000 0.50000000 -0.30241870 1.0 0.50000000 0.50000000 -0.31182734 1.0 0.50000000 0.50000000 -0.32123597 1.0 0.50000000 0.50000000 -0.33064460 1.0 0.50000000 0.50000000 -0.34005324 1.0 0.50000000 0.50000000 -0.34946187 1.0 0.50000000 0.50000000 -0.35887050 1.0 0.50000000 0.50000000 -0.36827914 1.0 0.50000000 0.50000000 -0.37768777 1.0 0.50000000 0.50000000 -0.38709640 1.0 0.50000000 0.50000000 -0.39650503 1.0 0.50000000 0.50000000 -0.40591367 1.0 0.50000000 0.50000000 -0.41532230 1.0 0.50000000 0.50000000 -0.42473093 1.0 0.50000000 0.50000000 -0.43413957 1.0 0.50000000 0.50000000 -0.44354820 1.0 0.50000000 0.50000000 -0.45295683 1.0 0.50000000 0.50000000 -0.46236547 1.0 0.50000000 0.50000000 -0.47177410 1.0 0.50000000 0.50000000 -0.48118273 1.0 0.50000000 0.50000000 -0.49059137 1.0 0.50000000 0.50000000 -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