! Pwscf input file created with ciftopw.py ! Compound: Y2Co3Ge5 &control calculation = 'bands' prefix = 'Y2Co3Ge5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2613860213693897 celldm(2) = 1.0000000000000000 celldm(3) = 0.7066636152261681 celldm(4) = 0.3334562363560376 celldm(5) = 0.3334562363560376 celldm(6) = -0.0656321906490086 nat = 20 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 0.01494919 0.01494919 0.00011691 1.0 0.02989838 0.02989838 0.00023382 1.0 0.04484757 0.04484757 0.00035072 1.0 0.05979676 0.05979676 0.00046763 1.0 0.07474595 0.07474595 0.00058454 1.0 0.08969514 0.08969514 0.00070145 1.0 0.10464433 0.10464433 0.00081835 1.0 0.11959352 0.11959352 0.00093526 1.0 0.13454272 0.13454272 0.00105217 1.0 0.14949191 0.14949191 0.00116908 1.0 0.16444110 0.16444110 0.00128598 1.0 0.17939029 0.17939029 0.00140289 1.0 0.19433948 0.19433948 0.00151980 1.0 0.20928867 0.20928867 0.00163671 1.0 0.22423786 0.22423786 0.00175361 1.0 0.23918705 0.23918705 0.00187052 1.0 0.25413624 0.25413624 0.00198743 1.0 0.26908543 0.26908543 0.00210434 1.0 0.28403462 0.28403462 0.00222124 1.0 0.29898381 0.29898381 0.00233815 1.0 0.31393300 0.31393300 0.00245506 1.0 0.32888219 0.32888219 0.00257197 1.0 0.34383138 0.34383138 0.00268887 1.0 0.35878057 0.35878057 0.00280578 1.0 0.37372977 0.37372977 0.00292269 1.0 0.38867896 0.38867896 0.00303960 1.0 0.40362815 0.40362815 0.00315650 1.0 0.41857734 0.41857734 0.00327341 1.0 0.41857734 0.41857734 0.00327341 1.0 0.42680083 0.42680083 0.02070071 1.0 0.43502432 0.43502432 0.03812801 1.0 0.44324781 0.44324781 0.05555531 1.0 0.45147130 0.45147130 0.07298260 1.0 0.45969479 0.45969479 0.09040990 1.0 0.46791828 0.46791828 0.10783720 1.0 0.47614177 0.47614177 0.12526450 1.0 0.48436526 0.48436526 0.14269180 1.0 0.49258875 0.49258875 0.16011910 1.0 0.50081224 0.50081224 0.17754640 1.0 0.50903573 0.50903573 0.19497369 1.0 0.51725922 0.51725922 0.21240099 1.0 0.52548271 0.52548271 0.22982829 1.0 0.53370620 0.53370620 0.24725559 1.0 0.54192969 0.54192969 0.26468289 1.0 0.55015318 0.55015318 0.28211019 1.0 0.55837667 0.55837667 0.29953749 1.0 0.56660016 0.56660016 0.31696479 1.0 0.57482365 0.57482365 0.33439208 1.0 0.58304714 0.58304714 0.35181938 1.0 0.59127063 0.59127063 0.36924668 1.0 0.59949412 0.59949412 0.38667398 1.0 0.59949412 0.59949412 0.38667398 1.0 0.59120295 0.59120295 0.39611781 1.0 0.58291177 0.58291177 0.40556165 1.0 0.57462059 0.57462059 0.41500548 1.0 0.56632942 0.56632942 0.42444932 1.0 0.55803824 0.55803824 0.43389315 1.0 0.54974706 0.54974706 0.44333699 1.0 0.54145589 0.54145589 0.45278082 1.0 0.53316471 0.53316471 0.46222466 1.0 0.52487353 0.52487353 0.47166849 1.0 0.51658235 0.51658235 0.48111233 1.0 0.50829118 0.50829118 0.49055616 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51761168 0.48238832 0.50000000 1.0 0.53522335 0.46477665 0.50000000 1.0 0.55283503 0.44716497 0.50000000 1.0 0.57044670 0.42955330 0.50000000 1.0 0.58805838 0.41194162 0.50000000 1.0 0.60567005 0.39432995 0.50000000 1.0 0.62328173 0.37671827 0.50000000 1.0 0.64089340 0.35910660 0.50000000 1.0 0.65850508 0.34149492 0.50000000 1.0 0.67611675 0.32388325 0.50000000 1.0 0.69372843 0.30627157 0.50000000 1.0 0.71134010 0.28865990 0.50000000 1.0 0.72895178 0.27104822 0.50000000 1.0 0.27104822 -0.27104822 0.50000000 1.0 0.25297834 -0.25297834 0.50000000 1.0 0.23490846 -0.23490846 0.50000000 1.0 0.21683858 -0.21683858 0.50000000 1.0 0.19876870 -0.19876870 0.50000000 1.0 0.18069881 -0.18069881 0.50000000 1.0 0.16262893 -0.16262893 0.50000000 1.0 0.14455905 -0.14455905 0.50000000 1.0 0.12648917 -0.12648917 0.50000000 1.0 0.10841929 -0.10841929 0.50000000 1.0 0.09034941 -0.09034941 0.50000000 1.0 0.07227953 -0.07227953 0.50000000 1.0 0.05420964 -0.05420964 0.50000000 1.0 0.03613976 -0.03613976 0.50000000 1.0 0.01806988 -0.01806988 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01697575 0.01697575 0.50856235 1.0 0.03395151 0.03395151 0.51712469 1.0 0.05092726 0.05092726 0.52568704 1.0 0.06790301 0.06790301 0.53424938 1.0 0.08487877 0.08487877 0.54281173 1.0 0.10185452 0.10185452 0.55137408 1.0 0.11883028 0.11883028 0.55993642 1.0 0.13580603 0.13580603 0.56849877 1.0 0.15278178 0.15278178 0.57706111 1.0 0.16975754 0.16975754 0.58562346 1.0 0.18673329 0.18673329 0.59418580 1.0 0.20370904 0.20370904 0.60274815 1.0 0.22068480 0.22068480 0.61131050 1.0 0.23766055 0.23766055 0.61987284 1.0 0.23766055 0.23766055 0.61987284 1.0 0.25246467 0.25246467 0.61927768 1.0 0.26726879 0.26726879 0.61868251 1.0 0.28207291 0.28207291 0.61808735 1.0 0.29687703 0.29687703 0.61749218 1.0 0.31168115 0.31168115 0.61689701 1.0 0.32648527 0.32648527 0.61630185 1.0 0.34128939 0.34128939 0.61570668 1.0 0.35609351 0.35609351 0.61511152 1.0 0.37089763 0.37089763 0.61451635 1.0 0.38570176 0.38570176 0.61392119 1.0 0.40050588 0.40050588 0.61332602 1.0 0.76233945 -0.23766055 0.38012716 1.0 0.75411596 -0.24588404 0.36269986 1.0 0.74589247 -0.25410753 0.34527256 1.0 0.73766898 -0.26233102 0.32784526 1.0 0.72944549 -0.27055451 0.31041796 1.0 0.72122200 -0.27877800 0.29299067 1.0 0.71299851 -0.28700149 0.27556337 1.0 0.70477502 -0.29522498 0.25813607 1.0 0.69655153 -0.30344847 0.24070877 1.0 0.68832804 -0.31167196 0.22328147 1.0 0.68010455 -0.31989545 0.20585417 1.0 0.67188106 -0.32811894 0.18842687 1.0 0.66365757 -0.33634243 0.17099958 1.0 0.65543408 -0.34456592 0.15357228 1.0 0.64721059 -0.35278941 0.13614498 1.0 0.63898710 -0.36101290 0.11871768 1.0 0.63076360 -0.36923640 0.10129038 1.0 0.62254011 -0.37745989 0.08386308 1.0 0.61431662 -0.38568338 0.06643578 1.0 0.60609313 -0.39390687 0.04900849 1.0 0.59786964 -0.40213036 0.03158119 1.0 0.58964615 -0.41035385 0.01415389 1.0 0.58142266 -0.41857734 -0.00327341 1.0 0.58142266 -0.41857734 -0.00327341 1.0 0.56785222 -0.43214778 -0.00272784 1.0 0.55428178 -0.44571822 -0.00218227 1.0 0.54071133 -0.45928867 -0.00163671 1.0 0.52714089 -0.47285911 -0.00109114 1.0 0.51357044 -0.48642956 -0.00054557 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06818182 0.00000000 -0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.11363636 0.00000000 -0.00000000 1.0 0.13636364 0.00000000 -0.00000000 1.0 0.15909091 0.00000000 -0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.20454545 0.00000000 0.00000000 1.0 0.22727273 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27272727 0.00000000 -0.00000000 1.0 0.29545455 0.00000000 0.00000000 1.0 0.31818182 0.00000000 -0.00000000 1.0 0.34090909 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.38636364 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.43181818 0.00000000 0.00000000 1.0 0.45454545 0.00000000 -0.00000000 1.0 0.47727273 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.48387097 1.0 0.46774194 0.00000000 0.46774194 1.0 0.45161290 0.00000000 0.45161290 1.0 0.43548387 0.00000000 0.43548387 1.0 0.41935484 0.00000000 0.41935484 1.0 0.40322581 0.00000000 0.40322581 1.0 0.38709677 0.00000000 0.38709677 1.0 0.37096774 0.00000000 0.37096774 1.0 0.35483871 0.00000000 0.35483871 1.0 0.33870968 0.00000000 0.33870968 1.0 0.32258065 0.00000000 0.32258065 1.0 0.30645161 0.00000000 0.30645161 1.0 0.29032258 0.00000000 0.29032258 1.0 0.27419355 0.00000000 0.27419355 1.0 0.25806452 0.00000000 0.25806452 1.0 0.24193548 0.00000000 0.24193548 1.0 0.22580645 0.00000000 0.22580645 1.0 0.20967742 0.00000000 0.20967742 1.0 0.19354839 0.00000000 0.19354839 1.0 0.17741935 0.00000000 0.17741935 1.0 0.16129032 0.00000000 0.16129032 1.0 0.14516129 0.00000000 0.14516129 1.0 0.12903226 0.00000000 0.12903226 1.0 0.11290323 0.00000000 0.11290323 1.0 0.09677419 0.00000000 0.09677419 1.0 0.08064516 0.00000000 0.08064516 1.0 0.06451613 0.00000000 0.06451613 1.0 0.04838710 -0.00000000 0.04838710 1.0 0.03225806 0.00000000 0.03225806 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0