! Pwscf input file created with ciftopw.py ! Compound: Ca2AlPd2 &control calculation = 'bands' prefix = 'Ca2AlPd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9211377085968984 celldm(2) = 1.0000000000000000 celldm(3) = 1.3396450049265569 celldm(4) = 0.1881658254227828 celldm(5) = 0.1881658254227828 celldm(6) = 0.5021290910796397 nat = 10 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-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 274 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 0.00000000 1.0 0.03030303 0.03030303 0.00000000 1.0 0.04545455 0.04545455 -0.00000000 1.0 0.06060606 0.06060606 0.00000000 1.0 0.07575758 0.07575758 -0.00000000 1.0 0.09090909 0.09090909 -0.00000000 1.0 0.10606061 0.10606061 -0.00000000 1.0 0.12121212 0.12121212 0.00000000 1.0 0.13636364 0.13636364 -0.00000000 1.0 0.15151515 0.15151515 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.18181818 0.18181818 -0.00000000 1.0 0.19696970 0.19696970 0.00000000 1.0 0.21212121 0.21212121 -0.00000000 1.0 0.22727273 0.22727273 -0.00000000 1.0 0.24242424 0.24242424 0.00000000 1.0 0.25757576 0.25757576 -0.00000000 1.0 0.27272727 0.27272727 -0.00000000 1.0 0.28787879 0.28787879 0.00000000 1.0 0.30303030 0.30303030 -0.00000000 1.0 0.31818182 0.31818182 -0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.34848485 0.34848485 -0.00000000 1.0 0.36363636 0.36363636 -0.00000000 1.0 0.37878788 0.37878788 0.00000000 1.0 0.39393939 0.39393939 0.00000000 1.0 0.40909091 0.40909091 -0.00000000 1.0 0.42424242 0.42424242 -0.00000000 1.0 0.43939394 0.43939394 0.00000000 1.0 0.45454545 0.45454545 -0.00000000 1.0 0.46969697 0.46969697 0.00000000 1.0 0.48484848 0.48484848 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50326449 0.50326449 0.02324150 1.0 0.50652898 0.50652898 0.04648301 1.0 0.50979347 0.50979347 0.06972451 1.0 0.51305796 0.51305796 0.09296601 1.0 0.51632245 0.51632245 0.11620751 1.0 0.51958693 0.51958693 0.13944902 1.0 0.52285142 0.52285142 0.16269052 1.0 0.52611591 0.52611591 0.18593202 1.0 0.52938040 0.52938040 0.20917352 1.0 0.53264489 0.53264489 0.23241503 1.0 0.53590938 0.53590938 0.25565653 1.0 0.53917387 0.53917387 0.27889803 1.0 0.54243836 0.54243836 0.30213954 1.0 0.54570285 0.54570285 0.32538104 1.0 0.54896734 0.54896734 0.34862254 1.0 0.54896734 0.54896734 0.34862254 1.0 0.54284642 0.54284642 0.36754472 1.0 0.53672550 0.53672550 0.38646691 1.0 0.53060459 0.53060459 0.40538909 1.0 0.52448367 0.52448367 0.42431127 1.0 0.51836275 0.51836275 0.44323345 1.0 0.51224183 0.51224183 0.46215564 1.0 0.50612092 0.50612092 0.48107782 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50892707 0.49107293 0.50000000 1.0 0.51785414 0.48214586 0.50000000 1.0 0.52678121 0.47321879 0.50000000 1.0 0.53570828 0.46429172 0.50000000 1.0 0.54463535 0.45536465 0.50000000 1.0 0.55356242 0.44643758 0.50000000 1.0 0.56248949 0.43751051 0.50000000 1.0 0.57141656 0.42858344 0.50000000 1.0 0.58034363 0.41965637 0.50000000 1.0 0.58927070 0.41072930 0.50000000 1.0 0.59819778 0.40180222 0.50000000 1.0 0.60712485 0.39287515 0.50000000 1.0 0.61605192 0.38394808 0.50000000 1.0 0.62497899 0.37502101 0.50000000 1.0 0.63390606 0.36609394 0.50000000 1.0 0.64283313 0.35716687 0.50000000 1.0 0.65176020 0.34823980 0.50000000 1.0 0.66068727 0.33931273 0.50000000 1.0 0.66961434 0.33038566 0.50000000 1.0 0.67854141 0.32145859 0.50000000 1.0 0.68746848 0.31253152 0.50000000 1.0 0.31253152 -0.31253152 0.50000000 1.0 0.30360205 -0.30360205 0.50000000 1.0 0.29467258 -0.29467258 0.50000000 1.0 0.28574310 -0.28574310 0.50000000 1.0 0.27681363 -0.27681363 0.50000000 1.0 0.26788416 -0.26788416 0.50000000 1.0 0.25895469 -0.25895469 0.50000000 1.0 0.25002522 -0.25002522 0.50000000 1.0 0.24109574 -0.24109574 0.50000000 1.0 0.23216627 -0.23216627 0.50000000 1.0 0.22323680 -0.22323680 0.50000000 1.0 0.21430733 -0.21430733 0.50000000 1.0 0.20537786 -0.20537786 0.50000000 1.0 0.19644838 -0.19644838 0.50000000 1.0 0.18751891 -0.18751891 0.50000000 1.0 0.17858944 -0.17858944 0.50000000 1.0 0.16965997 -0.16965997 0.50000000 1.0 0.16073050 -0.16073050 0.50000000 1.0 0.15180102 -0.15180102 0.50000000 1.0 0.14287155 -0.14287155 0.50000000 1.0 0.13394208 -0.13394208 0.50000000 1.0 0.12501261 -0.12501261 0.50000000 1.0 0.11608314 -0.11608314 0.50000000 1.0 0.10715366 -0.10715366 0.50000000 1.0 0.09822419 -0.09822419 0.50000000 1.0 0.08929472 -0.08929472 0.50000000 1.0 0.08036525 -0.08036525 0.50000000 1.0 0.07143578 -0.07143578 0.50000000 1.0 0.06250630 -0.06250630 0.50000000 1.0 0.05357683 -0.05357683 0.50000000 1.0 0.04464736 -0.04464736 0.50000000 1.0 0.03571789 -0.03571789 0.50000000 1.0 0.02678842 -0.02678842 0.50000000 1.0 0.01785894 -0.01785894 0.50000000 1.0 0.00892947 -0.00892947 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01555285 0.01555285 0.50521991 1.0 0.03110570 0.03110570 0.51043982 1.0 0.04665855 0.04665855 0.51565974 1.0 0.06221140 0.06221140 0.52087965 1.0 0.07776425 0.07776425 0.52609956 1.0 0.09331710 0.09331710 0.53131947 1.0 0.10886995 0.10886995 0.53653939 1.0 0.12442280 0.12442280 0.54175930 1.0 0.13997565 0.13997565 0.54697921 1.0 0.15552850 0.15552850 0.55219912 1.0 0.17108136 0.17108136 0.55741904 1.0 0.18663421 0.18663421 0.56263895 1.0 0.20218706 0.20218706 0.56785886 1.0 0.21773991 0.21773991 0.57307877 1.0 0.23329276 0.23329276 0.57829869 1.0 0.24884561 0.24884561 0.58351860 1.0 0.26439846 0.26439846 0.58873851 1.0 0.27995131 0.27995131 0.59395842 1.0 0.29550416 0.29550416 0.59917834 1.0 0.31105701 0.31105701 0.60439825 1.0 0.32660986 0.32660986 0.60961816 1.0 0.34216271 0.34216271 0.61483807 1.0 0.35771556 0.35771556 0.62005798 1.0 0.37326841 0.37326841 0.62527790 1.0 0.38882126 0.38882126 0.63049781 1.0 0.40437411 0.40437411 0.63571772 1.0 0.41992696 0.41992696 0.64093763 1.0 0.43547981 0.43547981 0.64615755 1.0 0.45103266 0.45103266 0.65137746 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50905776 0.49094224 0.00000000 1.0 0.51811552 0.48188448 0.00000000 1.0 0.52717328 0.47282672 0.00000000 1.0 0.53623104 0.46376896 0.00000000 1.0 0.54528880 0.45471120 0.00000000 1.0 0.55434656 0.44565344 0.00000000 1.0 0.56340432 0.43659568 0.00000000 1.0 0.57246208 0.42753792 0.00000000 1.0 0.58151984 0.41848016 0.00000000 1.0 0.59057760 0.40942240 0.00000000 1.0 0.59963536 0.40036464 0.00000000 1.0 0.60869312 0.39130688 0.00000000 1.0 0.61775088 0.38224912 0.00000000 1.0 0.62680864 0.37319136 0.00000000 1.0 0.63586640 0.36413360 0.00000000 1.0 0.64492416 0.35507584 0.00000000 1.0 0.65398192 0.34601808 0.00000000 1.0 0.66303968 0.33696032 0.00000000 1.0 0.33696032 -0.33696032 0.00000000 1.0 0.32785328 -0.32785328 0.00000000 1.0 0.31874625 -0.31874625 0.00000000 1.0 0.30963921 -0.30963921 0.00000000 1.0 0.30053218 -0.30053218 0.00000000 1.0 0.29142514 -0.29142514 0.00000000 1.0 0.28231811 -0.28231811 0.00000000 1.0 0.27321107 -0.27321107 0.00000000 1.0 0.26410403 -0.26410403 0.00000000 1.0 0.25499700 -0.25499700 0.00000000 1.0 0.24588996 -0.24588996 0.00000000 1.0 0.23678293 -0.23678293 0.00000000 1.0 0.22767589 -0.22767589 0.00000000 1.0 0.21856886 -0.21856886 0.00000000 1.0 0.20946182 -0.20946182 0.00000000 1.0 0.20035479 -0.20035479 0.00000000 1.0 0.19124775 -0.19124775 0.00000000 1.0 0.18214071 -0.18214071 0.00000000 1.0 0.17303368 -0.17303368 0.00000000 1.0 0.16392664 -0.16392664 0.00000000 1.0 0.15481961 -0.15481961 0.00000000 1.0 0.14571257 -0.14571257 0.00000000 1.0 0.13660554 -0.13660554 0.00000000 1.0 0.12749850 -0.12749850 0.00000000 1.0 0.11839146 -0.11839146 0.00000000 1.0 0.10928443 -0.10928443 0.00000000 1.0 0.10017739 -0.10017739 0.00000000 1.0 0.09107036 -0.09107036 0.00000000 1.0 0.08196332 -0.08196332 0.00000000 1.0 0.07285629 -0.07285629 0.00000000 1.0 0.06374925 -0.06374925 0.00000000 1.0 0.05464221 -0.05464221 0.00000000 1.0 0.04553518 -0.04553518 0.00000000 1.0 0.03642814 -0.03642814 0.00000000 1.0 0.02732111 -0.02732111 0.00000000 1.0 0.01821407 -0.01821407 0.00000000 1.0 0.00910704 -0.00910704 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 -0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 -0.00000000 1.0 0.09375000 0.00000000 -0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 -0.00000000 1.0 0.17187500 0.00000000 -0.00000000 1.0 0.18750000 0.00000000 -0.00000000 1.0 0.20312500 0.00000000 -0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 0.00000000 0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 0.00000000 1.0 0.31250000 0.00000000 -0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.34375000 0.00000000 -0.00000000 1.0 0.35937500 0.00000000 0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.39062500 0.00000000 -0.00000000 1.0 0.40625000 0.00000000 -0.00000000 1.0 0.42187500 -0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 -0.00000000 1.0 0.48437500 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48611111 0.00000000 0.48611111 1.0 0.47222222 -0.00000000 0.47222222 1.0 0.45833333 0.00000000 0.45833333 1.0 0.44444444 -0.00000000 0.44444444 1.0 0.43055556 0.00000000 0.43055556 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40277778 -0.00000000 0.40277778 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36111111 0.00000000 0.36111111 1.0 0.34722222 -0.00000000 0.34722222 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31944444 0.00000000 0.31944444 1.0 0.30555556 -0.00000000 0.30555556 1.0 0.29166667 -0.00000000 0.29166667 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26388889 0.00000000 0.26388889 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23611111 0.00000000 0.23611111 1.0 0.22222222 -0.00000000 0.22222222 1.0 0.20833333 0.00000000 0.20833333 1.0 0.19444444 -0.00000000 0.19444444 1.0 0.18055556 0.00000000 0.18055556 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15277778 0.00000000 0.15277778 1.0 0.13888889 0.00000000 0.13888889 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11111111 -0.00000000 0.11111111 1.0 0.09722222 0.00000000 0.09722222 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.06944444 -0.00000000 0.06944444 1.0 0.05555556 0.00000000 0.05555556 1.0 0.04166667 -0.00000000 0.04166667 1.0 0.02777778 0.00000000 0.02777778 1.0 0.01388889 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0