! Pwscf input file created with ciftopw.py ! Compound: Zr(Al2Fe)4 &control calculation = 'bands' prefix = 'ZrxAl2Fex4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4068512750782745 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1430878795885878 celldm(5) = -0.1430878795885878 celldm(6) = -0.7138242408228244 nat = 13 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 238.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Fe 55.8450 Fe.rel-pbe-n-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 264 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01923077 1.0 0.00000000 -0.00000000 0.03846154 1.0 0.00000000 -0.00000000 0.05769231 1.0 0.00000000 -0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.09615385 1.0 0.00000000 -0.00000000 0.11538462 1.0 -0.00000000 0.00000000 0.13461538 1.0 0.00000000 -0.00000000 0.15384615 1.0 -0.00000000 0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 -0.00000000 0.21153846 1.0 0.00000000 -0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.26923077 1.0 0.00000000 -0.00000000 0.28846154 1.0 0.00000000 -0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32692308 1.0 -0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 -0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.44230769 1.0 0.00000000 -0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01923077 0.01923077 0.50000000 1.0 -0.03846154 0.03846154 0.50000000 1.0 -0.05769231 0.05769231 0.50000000 1.0 -0.07692308 0.07692308 0.50000000 1.0 -0.09615385 0.09615385 0.50000000 1.0 -0.11538462 0.11538462 0.50000000 1.0 -0.13461538 0.13461538 0.50000000 1.0 -0.15384615 0.15384615 0.50000000 1.0 -0.17307692 0.17307692 0.50000000 1.0 -0.19230769 0.19230769 0.50000000 1.0 -0.21153846 0.21153846 0.50000000 1.0 -0.23076923 0.23076923 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26923077 0.26923077 0.50000000 1.0 -0.28846154 0.28846154 0.50000000 1.0 -0.30769231 0.30769231 0.50000000 1.0 -0.32692308 0.32692308 0.50000000 1.0 -0.34615385 0.34615385 0.50000000 1.0 -0.36538462 0.36538462 0.50000000 1.0 -0.38461538 0.38461538 0.50000000 1.0 -0.40384615 0.40384615 0.50000000 1.0 -0.42307692 0.42307692 0.50000000 1.0 -0.44230769 0.44230769 0.50000000 1.0 -0.46153846 0.46153846 0.50000000 1.0 -0.48076923 0.48076923 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48648649 0.48648649 0.48648649 1.0 -0.47297297 0.47297297 0.47297297 1.0 -0.45945946 0.45945946 0.45945946 1.0 -0.44594595 0.44594595 0.44594595 1.0 -0.43243243 0.43243243 0.43243243 1.0 -0.41891892 0.41891892 0.41891892 1.0 -0.40540541 0.40540541 0.40540541 1.0 -0.39189189 0.39189189 0.39189189 1.0 -0.37837838 0.37837838 0.37837838 1.0 -0.36486486 0.36486486 0.36486486 1.0 -0.35135135 0.35135135 0.35135135 1.0 -0.33783784 0.33783784 0.33783784 1.0 -0.32432432 0.32432432 0.32432432 1.0 -0.31081081 0.31081081 0.31081081 1.0 -0.29729730 0.29729730 0.29729730 1.0 -0.28378378 0.28378378 0.28378378 1.0 -0.27027027 0.27027027 0.27027027 1.0 -0.25675676 0.25675676 0.25675676 1.0 -0.24324324 0.24324324 0.24324324 1.0 -0.22972973 0.22972973 0.22972973 1.0 -0.21621622 0.21621622 0.21621622 1.0 -0.20270270 0.20270270 0.20270270 1.0 -0.18918919 0.18918919 0.18918919 1.0 -0.17567568 0.17567568 0.17567568 1.0 -0.16216216 0.16216216 0.16216216 1.0 -0.14864865 0.14864865 0.14864865 1.0 -0.13513514 0.13513514 0.13513514 1.0 -0.12162162 0.12162162 0.12162162 1.0 -0.10810811 0.10810811 0.10810811 1.0 -0.09459459 0.09459459 0.09459459 1.0 -0.08108108 0.08108108 0.08108108 1.0 -0.06756757 0.06756757 0.06756757 1.0 -0.05405405 0.05405405 0.05405405 1.0 -0.04054054 0.04054054 0.04054054 1.0 -0.02702703 0.02702703 0.02702703 1.0 -0.01351351 0.01351351 0.01351351 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00775559 0.00775559 -0.00775559 1.0 0.01551118 0.01551118 -0.01551118 1.0 0.02326677 0.02326677 -0.02326677 1.0 0.03102236 0.03102236 -0.03102236 1.0 0.03877795 0.03877795 -0.03877795 1.0 0.04653354 0.04653354 -0.04653354 1.0 0.05428914 0.05428914 -0.05428914 1.0 0.06204473 0.06204473 -0.06204473 1.0 0.06980032 0.06980032 -0.06980032 1.0 0.07755591 0.07755591 -0.07755591 1.0 0.08531150 0.08531150 -0.08531150 1.0 0.09306709 0.09306709 -0.09306709 1.0 0.10082268 0.10082268 -0.10082268 1.0 0.10857827 0.10857827 -0.10857827 1.0 0.11633386 0.11633386 -0.11633386 1.0 0.12408945 0.12408945 -0.12408945 1.0 0.13184504 0.13184504 -0.13184504 1.0 0.13960063 0.13960063 -0.13960063 1.0 0.14735623 0.14735623 -0.14735623 1.0 0.15511182 0.15511182 -0.15511182 1.0 0.16286741 0.16286741 -0.16286741 1.0 0.17062300 0.17062300 -0.17062300 1.0 0.17837859 0.17837859 -0.17837859 1.0 0.18613418 0.18613418 -0.18613418 1.0 0.19388977 0.19388977 -0.19388977 1.0 0.20164536 0.20164536 -0.20164536 1.0 0.20940095 0.20940095 -0.20940095 1.0 0.21715654 0.21715654 -0.21715654 1.0 0.22491213 0.22491213 -0.22491213 1.0 0.23266772 0.23266772 -0.23266772 1.0 0.24042332 0.24042332 -0.24042332 1.0 0.24817891 0.24817891 -0.24817891 1.0 0.25593450 0.25593450 -0.25593450 1.0 0.26369009 0.26369009 -0.26369009 1.0 0.27144568 0.27144568 -0.27144568 1.0 0.27920127 0.27920127 -0.27920127 1.0 0.28695686 0.28695686 -0.28695686 1.0 0.29471245 0.29471245 -0.29471245 1.0 0.30246804 0.30246804 -0.30246804 1.0 0.31022363 0.31022363 -0.31022363 1.0 0.31797922 0.31797922 -0.31797922 1.0 0.32573481 0.32573481 -0.32573481 1.0 0.33349040 0.33349040 -0.33349040 1.0 0.33349040 0.33349040 -0.33349040 1.0 0.33050860 0.33050860 -0.31265146 1.0 0.32752680 0.32752680 -0.29181252 1.0 0.32454500 0.32454500 -0.27097358 1.0 0.32156320 0.32156320 -0.25013463 1.0 0.31858140 0.31858140 -0.22929569 1.0 0.31559960 0.31559960 -0.20845675 1.0 0.31261780 0.31261780 -0.18761780 1.0 0.30963600 0.30963600 -0.16677886 1.0 0.30665420 0.30665420 -0.14593992 1.0 0.30367240 0.30367240 -0.12510097 1.0 0.30069060 0.30069060 -0.10426203 1.0 0.29770880 0.29770880 -0.08342309 1.0 0.29472700 0.29472700 -0.06258415 1.0 0.29174520 0.29174520 -0.04174520 1.0 0.28876340 0.28876340 -0.02090626 1.0 0.28578160 0.28578160 -0.00006732 1.0 0.28279980 0.28279980 0.02077163 1.0 0.27981800 0.27981800 0.04161057 1.0 0.27683620 0.27683620 0.06244951 1.0 0.27385440 0.27385440 0.08328846 1.0 0.27087260 0.27087260 0.10412740 1.0 0.26789080 0.26789080 0.12496634 1.0 0.26490900 0.26490900 0.14580528 1.0 0.26192720 0.26192720 0.16664423 1.0 0.25894540 0.25894540 0.18748317 1.0 0.25596360 0.25596360 0.20832211 1.0 0.25298180 0.25298180 0.22916106 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.26315789 0.23684211 1.0 0.22368421 0.27631579 0.22368421 1.0 0.21052632 0.28947368 0.21052632 1.0 0.19736842 0.30263158 0.19736842 1.0 0.18421053 0.31578947 0.18421053 1.0 0.17105263 0.32894737 0.17105263 1.0 0.15789474 0.34210526 0.15789474 1.0 0.14473684 0.35526316 0.14473684 1.0 0.13157895 0.36842105 0.13157895 1.0 0.11842105 0.38157895 0.11842105 1.0 0.10526316 0.39473684 0.10526316 1.0 0.09210526 0.40789474 0.09210526 1.0 0.07894737 0.42105263 0.07894737 1.0 0.06578947 0.43421053 0.06578947 1.0 0.05263158 0.44736842 0.05263158 1.0 0.03947368 0.46052632 0.03947368 1.0 0.02631579 0.47368421 0.02631579 1.0 0.01315789 0.48684211 0.01315789 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 -0.01515865 0.50756862 0.01515865 1.0 -0.03031731 0.51513724 0.03031731 1.0 -0.04547596 0.52270585 0.04547596 1.0 -0.06063462 0.53027447 0.06063462 1.0 -0.07579327 0.53784309 0.07579327 1.0 -0.09095193 0.54541171 0.09095193 1.0 -0.10611058 0.55298033 0.10611058 1.0 -0.12126924 0.56054894 0.12126924 1.0 -0.13642789 0.56811756 0.13642789 1.0 -0.15158655 0.57568618 0.15158655 1.0 -0.16674520 0.58325480 0.16674520 1.0 -0.18190386 0.59082342 0.18190386 1.0 -0.19706251 0.59839203 0.19706251 1.0 -0.21222117 0.60596065 0.21222117 1.0 -0.22737982 0.61352927 0.22737982 1.0 -0.24253848 0.62109789 0.24253848 1.0 -0.25769713 0.62866651 0.25769713 1.0 -0.27285579 0.63623512 0.27285579 1.0 -0.28801444 0.64380374 0.28801444 1.0 -0.30317310 0.65137236 0.30317310 1.0 -0.31833175 0.65894098 0.31833175 1.0 -0.33349040 0.66650960 0.33349040 1.0 -0.33349040 0.66650960 0.33349040 1.0 -0.34105902 0.65894098 0.34105902 1.0 -0.34862764 0.65137236 0.34862764 1.0 -0.35619626 0.64380374 0.35619626 1.0 -0.36376488 0.63623512 0.36376488 1.0 -0.37133349 0.62866651 0.37133349 1.0 -0.37890211 0.62109789 0.37890211 1.0 -0.38647073 0.61352927 0.38647073 1.0 -0.39403935 0.60596065 0.39403935 1.0 -0.40160797 0.59839203 0.40160797 1.0 -0.40917658 0.59082342 0.40917658 1.0 -0.41674520 0.58325480 0.41674520 1.0 -0.42431382 0.57568618 0.42431382 1.0 -0.43188244 0.56811756 0.43188244 1.0 -0.43945106 0.56054894 0.43945106 1.0 -0.44701967 0.55298033 0.44701967 1.0 -0.45458829 0.54541171 0.45458829 1.0 -0.46215691 0.53784309 0.46215691 1.0 -0.46972553 0.53027447 0.46972553 1.0 -0.47729415 0.52270585 0.47729415 1.0 -0.48486276 0.51513724 0.48486276 1.0 -0.49243138 0.50756862 0.49243138 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00781250 0.00781250 0.49218750 1.0 0.01562500 0.01562500 0.48437500 1.0 0.02343750 0.02343750 0.47656250 1.0 0.03125000 0.03125000 0.46875000 1.0 0.03906250 0.03906250 0.46093750 1.0 0.04687500 0.04687500 0.45312500 1.0 0.05468750 0.05468750 0.44531250 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07031250 0.07031250 0.42968750 1.0 0.07812500 0.07812500 0.42187500 1.0 0.08593750 0.08593750 0.41406250 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10156250 0.10156250 0.39843750 1.0 0.10937500 0.10937500 0.39062500 1.0 0.11718750 0.11718750 0.38281250 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13281250 0.13281250 0.36718750 1.0 0.14062500 0.14062500 0.35937500 1.0 0.14843750 0.14843750 0.35156250 1.0 0.15625000 0.15625000 0.34375000 1.0 0.16406250 0.16406250 0.33593750 1.0 0.17187500 0.17187500 0.32812500 1.0 0.17968750 0.17968750 0.32031250 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19531250 0.19531250 0.30468750 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21093750 0.21093750 0.28906250 1.0 0.21875000 0.21875000 0.28125000 1.0 0.22656250 0.22656250 0.27343750 1.0 0.23437500 0.23437500 0.26562500 1.0 0.24218750 0.24218750 0.25781250 1.0 0.25000000 0.25000000 0.25000000 1.0