! Pwscf input file created with ciftopw.py ! Compound: Ca(GePd)2 &control calculation = 'bands' prefix = 'CaxGePdx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0705497234199104 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7268475532930019 celldm(5) = -0.7268475532930019 celldm(6) = 0.4536951065860039 nat = 5 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 341 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00961538 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.02884615 1.0 0.00000000 0.00000000 0.03846154 1.0 -0.00000000 0.00000000 0.04807692 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.06730769 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 -0.00000000 0.08653846 1.0 -0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.10576923 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.14423077 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.16346154 1.0 0.00000000 -0.00000000 0.17307692 1.0 0.00000000 -0.00000000 0.18269231 1.0 -0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.20192308 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 -0.00000000 0.22115385 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.24038462 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.25961538 1.0 0.00000000 0.00000000 0.26923077 1.0 -0.00000000 0.00000000 0.27884615 1.0 0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.29807692 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 -0.00000000 0.31730769 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.33653846 1.0 0.00000000 -0.00000000 0.34615385 1.0 -0.00000000 0.00000000 0.35576923 1.0 0.00000000 -0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.38461538 1.0 0.00000000 -0.00000000 0.39423077 1.0 0.00000000 0.00000000 0.40384615 1.0 -0.00000000 0.00000000 0.41346154 1.0 0.00000000 0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.43269231 1.0 0.00000000 -0.00000000 0.44230769 1.0 0.00000000 0.00000000 0.45192308 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.47115385 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 -0.00000000 0.49038462 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00939511 0.00939511 0.50000000 1.0 -0.01879022 0.01879022 0.50000000 1.0 -0.02818532 0.02818532 0.50000000 1.0 -0.03758043 0.03758043 0.50000000 1.0 -0.04697554 0.04697554 0.50000000 1.0 -0.05637065 0.05637065 0.50000000 1.0 -0.06576576 0.06576576 0.50000000 1.0 -0.07516086 0.07516086 0.50000000 1.0 -0.08455597 0.08455597 0.50000000 1.0 -0.09395108 0.09395108 0.50000000 1.0 -0.09395108 0.09395108 0.50000000 1.0 -0.10071856 0.10071856 0.49323252 1.0 -0.10748604 0.10748604 0.48646504 1.0 -0.11425352 0.11425352 0.47969755 1.0 -0.12102101 0.12102101 0.47293007 1.0 -0.12778849 0.12778849 0.46616259 1.0 -0.13455597 0.13455597 0.45939511 1.0 -0.14132345 0.14132345 0.45262763 1.0 -0.14809093 0.14809093 0.44586014 1.0 -0.15485842 0.15485842 0.43909266 1.0 -0.16162590 0.16162590 0.43232518 1.0 -0.16839338 0.16839338 0.42555770 1.0 -0.17516086 0.17516086 0.41879022 1.0 -0.18192834 0.18192834 0.41202273 1.0 -0.18869583 0.18869583 0.40525525 1.0 -0.19546331 0.19546331 0.39848777 1.0 -0.20223079 0.20223079 0.39172029 1.0 -0.20899827 0.20899827 0.38495281 1.0 -0.21576576 0.21576576 0.37818532 1.0 -0.22253324 0.22253324 0.37141784 1.0 -0.22930072 0.22930072 0.36465036 1.0 -0.23606820 0.23606820 0.35788288 1.0 -0.24283568 0.24283568 0.35111540 1.0 -0.24960317 0.24960317 0.34434791 1.0 -0.25637065 0.25637065 0.33758043 1.0 -0.26313813 0.26313813 0.33081295 1.0 -0.26990561 0.26990561 0.32404547 1.0 -0.27667309 0.27667309 0.31727799 1.0 -0.28344058 0.28344058 0.31051050 1.0 -0.29020806 0.29020806 0.30374302 1.0 -0.29697554 0.29697554 0.29697554 1.0 -0.29697554 0.29697554 0.29697554 1.0 -0.29022610 0.29022610 0.29022610 1.0 -0.28347665 0.28347665 0.28347665 1.0 -0.27672721 0.27672721 0.27672721 1.0 -0.26997776 0.26997776 0.26997776 1.0 -0.26322832 0.26322832 0.26322832 1.0 -0.25647887 0.25647887 0.25647887 1.0 -0.24972943 0.24972943 0.24972943 1.0 -0.24297999 0.24297999 0.24297999 1.0 -0.23623054 0.23623054 0.23623054 1.0 -0.22948110 0.22948110 0.22948110 1.0 -0.22273165 0.22273165 0.22273165 1.0 -0.21598221 0.21598221 0.21598221 1.0 -0.20923277 0.20923277 0.20923277 1.0 -0.20248332 0.20248332 0.20248332 1.0 -0.19573388 0.19573388 0.19573388 1.0 -0.18898443 0.18898443 0.18898443 1.0 -0.18223499 0.18223499 0.18223499 1.0 -0.17548555 0.17548555 0.17548555 1.0 -0.16873610 0.16873610 0.16873610 1.0 -0.16198666 0.16198666 0.16198666 1.0 -0.15523721 0.15523721 0.15523721 1.0 -0.14848777 0.14848777 0.14848777 1.0 -0.14173833 0.14173833 0.14173833 1.0 -0.13498888 0.13498888 0.13498888 1.0 -0.12823944 0.12823944 0.12823944 1.0 -0.12148999 0.12148999 0.12148999 1.0 -0.11474055 0.11474055 0.11474055 1.0 -0.10799111 0.10799111 0.10799111 1.0 -0.10124166 0.10124166 0.10124166 1.0 -0.09449222 0.09449222 0.09449222 1.0 -0.08774277 0.08774277 0.08774277 1.0 -0.08099333 0.08099333 0.08099333 1.0 -0.07424388 0.07424388 0.07424388 1.0 -0.06749444 0.06749444 0.06749444 1.0 -0.06074500 0.06074500 0.06074500 1.0 -0.05399555 0.05399555 0.05399555 1.0 -0.04724611 0.04724611 0.04724611 1.0 -0.04049666 0.04049666 0.04049666 1.0 -0.03374722 0.03374722 0.03374722 1.0 -0.02699778 0.02699778 0.02699778 1.0 -0.02024833 0.02024833 0.02024833 1.0 -0.01349889 0.01349889 0.01349889 1.0 -0.00674944 0.00674944 0.00674944 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 -0.01562500 1.0 0.03125000 0.03125000 -0.03125000 1.0 0.04687500 0.04687500 -0.04687500 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.07812500 0.07812500 -0.07812500 1.0 0.09375000 0.09375000 -0.09375000 1.0 0.10937500 0.10937500 -0.10937500 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.14062500 0.14062500 -0.14062500 1.0 0.15625000 0.15625000 -0.15625000 1.0 0.17187500 0.17187500 -0.17187500 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.20312500 0.20312500 -0.20312500 1.0 0.21875000 0.21875000 -0.21875000 1.0 0.23437500 0.23437500 -0.23437500 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26562500 0.26562500 -0.26562500 1.0 0.28125000 0.28125000 -0.28125000 1.0 0.29687500 0.29687500 -0.29687500 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.32812500 0.32812500 -0.32812500 1.0 0.34375000 0.34375000 -0.34375000 1.0 0.35937500 0.35937500 -0.35937500 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.39062500 0.39062500 -0.39062500 1.0 0.40625000 0.40625000 -0.40625000 1.0 0.42187500 0.42187500 -0.42187500 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.45312500 0.45312500 -0.45312500 1.0 0.46875000 0.46875000 -0.46875000 1.0 0.48437500 0.48437500 -0.48437500 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49323252 0.50676748 -0.49323252 1.0 0.48646504 0.51353496 -0.48646504 1.0 0.47969755 0.52030245 -0.47969755 1.0 0.47293007 0.52706993 -0.47293007 1.0 0.46616259 0.53383741 -0.46616259 1.0 0.45939511 0.54060489 -0.45939511 1.0 0.45262763 0.54737237 -0.45262763 1.0 0.44586014 0.55413986 -0.44586014 1.0 0.43909266 0.56090734 -0.43909266 1.0 0.43232518 0.56767482 -0.43232518 1.0 0.42555770 0.57444230 -0.42555770 1.0 0.41879022 0.58120978 -0.41879022 1.0 0.41202273 0.58797727 -0.41202273 1.0 0.40525525 0.59474475 -0.40525525 1.0 0.39848777 0.60151223 -0.39848777 1.0 0.39172029 0.60827971 -0.39172029 1.0 0.38495281 0.61504719 -0.38495281 1.0 0.37818532 0.62181468 -0.37818532 1.0 0.37141784 0.62858216 -0.37141784 1.0 0.36465036 0.63534964 -0.36465036 1.0 0.35788288 0.64211712 -0.35788288 1.0 0.35111540 0.64888460 -0.35111540 1.0 0.34434791 0.65565209 -0.34434791 1.0 0.33758043 0.66241957 -0.33758043 1.0 0.33081295 0.66918705 -0.33081295 1.0 0.32404547 0.67595453 -0.32404547 1.0 0.31727799 0.68272201 -0.31727799 1.0 0.31051050 0.68948950 -0.31051050 1.0 0.30374302 0.69625698 -0.30374302 1.0 0.29697554 0.70302446 -0.29697554 1.0 0.29697554 0.70302446 -0.29697554 1.0 0.28047690 0.69174532 -0.28047690 1.0 0.26397826 0.68046619 -0.26397826 1.0 0.24747962 0.66918705 -0.24747962 1.0 0.23098098 0.65790791 -0.23098098 1.0 0.21448233 0.64662878 -0.21448233 1.0 0.19798369 0.63534964 -0.19798369 1.0 0.18148505 0.62407050 -0.18148505 1.0 0.16498641 0.61279137 -0.16498641 1.0 0.14848777 0.60151223 -0.14848777 1.0 0.13198913 0.59023309 -0.13198913 1.0 0.11549049 0.57895396 -0.11549049 1.0 0.09899185 0.56767482 -0.09899185 1.0 0.08249321 0.55639568 -0.08249321 1.0 0.06599456 0.54511655 -0.06599456 1.0 0.04949592 0.53383741 -0.04949592 1.0 0.03299728 0.52255827 -0.03299728 1.0 0.01649864 0.51127914 -0.01649864 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.00675676 0.49324324 0.00675676 1.0 0.01351351 0.48648649 0.01351351 1.0 0.02027027 0.47972973 0.02027027 1.0 0.02702703 0.47297297 0.02702703 1.0 0.03378378 0.46621622 0.03378378 1.0 0.04054054 0.45945946 0.04054054 1.0 0.04729730 0.45270270 0.04729730 1.0 0.05405405 0.44594595 0.05405405 1.0 0.06081081 0.43918919 0.06081081 1.0 0.06756757 0.43243243 0.06756757 1.0 0.07432432 0.42567568 0.07432432 1.0 0.08108108 0.41891892 0.08108108 1.0 0.08783784 0.41216216 0.08783784 1.0 0.09459459 0.40540541 0.09459459 1.0 0.10135135 0.39864865 0.10135135 1.0 0.10810811 0.39189189 0.10810811 1.0 0.11486486 0.38513514 0.11486486 1.0 0.12162162 0.37837838 0.12162162 1.0 0.12837838 0.37162162 0.12837838 1.0 0.13513514 0.36486486 0.13513514 1.0 0.14189189 0.35810811 0.14189189 1.0 0.14864865 0.35135135 0.14864865 1.0 0.15540541 0.34459459 0.15540541 1.0 0.16216216 0.33783784 0.16216216 1.0 0.16891892 0.33108108 0.16891892 1.0 0.17567568 0.32432432 0.17567568 1.0 0.18243243 0.31756757 0.18243243 1.0 0.18918919 0.31081081 0.18918919 1.0 0.19594595 0.30405405 0.19594595 1.0 0.20270270 0.29729730 0.20270270 1.0 0.20945946 0.29054054 0.20945946 1.0 0.21621622 0.28378378 0.21621622 1.0 0.22297297 0.27702703 0.22297297 1.0 0.22972973 0.27027027 0.22972973 1.0 0.23648649 0.26351351 0.23648649 1.0 0.24324324 0.25675676 0.24324324 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.23189731 1.0 0.27631579 0.27631579 0.21379462 1.0 0.28947368 0.28947368 0.19569193 1.0 0.30263158 0.30263158 0.17758925 1.0 0.31578947 0.31578947 0.15948656 1.0 0.32894737 0.32894737 0.14138387 1.0 0.34210526 0.34210526 0.12328118 1.0 0.35526316 0.35526316 0.10517849 1.0 0.36842105 0.36842105 0.08707580 1.0 0.38157895 0.38157895 0.06897312 1.0 0.39473684 0.39473684 0.05087043 1.0 0.40789474 0.40789474 0.03276774 1.0 0.42105263 0.42105263 0.01466505 1.0 0.43421053 0.43421053 -0.00343764 1.0 0.44736842 0.44736842 -0.02154033 1.0 0.46052632 0.46052632 -0.03964301 1.0 0.47368421 0.47368421 -0.05774570 1.0 0.48684211 0.48684211 -0.07584839 1.0 0.50000000 0.50000000 -0.09395108 1.0 0.50000000 0.50000000 -0.09395108 1.0 0.50000000 0.50000000 -0.10361891 1.0 0.50000000 0.50000000 -0.11328674 1.0 0.50000000 0.50000000 -0.12295457 1.0 0.50000000 0.50000000 -0.13262240 1.0 0.50000000 0.50000000 -0.14229024 1.0 0.50000000 0.50000000 -0.15195807 1.0 0.50000000 0.50000000 -0.16162590 1.0 0.50000000 0.50000000 -0.17129373 1.0 0.50000000 0.50000000 -0.18096156 1.0 0.50000000 0.50000000 -0.19062939 1.0 0.50000000 0.50000000 -0.20029722 1.0 0.50000000 0.50000000 -0.20996506 1.0 0.50000000 0.50000000 -0.21963289 1.0 0.50000000 0.50000000 -0.22930072 1.0 0.50000000 0.50000000 -0.23896855 1.0 0.50000000 0.50000000 -0.24863638 1.0 0.50000000 0.50000000 -0.25830421 1.0 0.50000000 0.50000000 -0.26797204 1.0 0.50000000 0.50000000 -0.27763988 1.0 0.50000000 0.50000000 -0.28730771 1.0 0.50000000 0.50000000 -0.29697554 1.0 0.50000000 0.50000000 -0.30664337 1.0 0.50000000 0.50000000 -0.31631120 1.0 0.50000000 0.50000000 -0.32597903 1.0 0.50000000 0.50000000 -0.33564687 1.0 0.50000000 0.50000000 -0.34531470 1.0 0.50000000 0.50000000 -0.35498253 1.0 0.50000000 0.50000000 -0.36465036 1.0 0.50000000 0.50000000 -0.37431819 1.0 0.50000000 0.50000000 -0.38398602 1.0 0.50000000 0.50000000 -0.39365385 1.0 0.50000000 0.50000000 -0.40332169 1.0 0.50000000 0.50000000 -0.41298952 1.0 0.50000000 0.50000000 -0.42265735 1.0 0.50000000 0.50000000 -0.43232518 1.0 0.50000000 0.50000000 -0.44199301 1.0 0.50000000 0.50000000 -0.45166084 1.0 0.50000000 0.50000000 -0.46132867 1.0 0.50000000 0.50000000 -0.47099651 1.0 0.50000000 0.50000000 -0.48066434 1.0 0.50000000 0.50000000 -0.49033217 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0