! Pwscf input file created with ciftopw.py ! Compound: Ca(Al2Fe)4 &control calculation = 'bands' prefix = 'CaxAl2Fex4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6962692980991161 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1324351133242614 celldm(5) = -0.1324351133242614 celldm(6) = -0.7351297733514772 nat = 13 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 261 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 -0.48611111 0.48611111 0.48611111 1.0 -0.47222222 0.47222222 0.47222222 1.0 -0.45833333 0.45833333 0.45833333 1.0 -0.44444444 0.44444444 0.44444444 1.0 -0.43055556 0.43055556 0.43055556 1.0 -0.41666667 0.41666667 0.41666667 1.0 -0.40277778 0.40277778 0.40277778 1.0 -0.38888889 0.38888889 0.38888889 1.0 -0.37500000 0.37500000 0.37500000 1.0 -0.36111111 0.36111111 0.36111111 1.0 -0.34722222 0.34722222 0.34722222 1.0 -0.33333333 0.33333333 0.33333333 1.0 -0.31944444 0.31944444 0.31944444 1.0 -0.30555556 0.30555556 0.30555556 1.0 -0.29166667 0.29166667 0.29166667 1.0 -0.27777778 0.27777778 0.27777778 1.0 -0.26388889 0.26388889 0.26388889 1.0 -0.25000000 0.25000000 0.25000000 1.0 -0.23611111 0.23611111 0.23611111 1.0 -0.22222222 0.22222222 0.22222222 1.0 -0.20833333 0.20833333 0.20833333 1.0 -0.19444444 0.19444444 0.19444444 1.0 -0.18055556 0.18055556 0.18055556 1.0 -0.16666667 0.16666667 0.16666667 1.0 -0.15277778 0.15277778 0.15277778 1.0 -0.13888889 0.13888889 0.13888889 1.0 -0.12500000 0.12500000 0.12500000 1.0 -0.11111111 0.11111111 0.11111111 1.0 -0.09722222 0.09722222 0.09722222 1.0 -0.08333333 0.08333333 0.08333333 1.0 -0.06944444 0.06944444 0.06944444 1.0 -0.05555556 0.05555556 0.05555556 1.0 -0.04166667 0.04166667 0.04166667 1.0 -0.02777778 0.02777778 0.02777778 1.0 -0.01388889 0.01388889 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00776966 0.00776966 -0.00776966 1.0 0.01553932 0.01553932 -0.01553932 1.0 0.02330898 0.02330898 -0.02330898 1.0 0.03107864 0.03107864 -0.03107864 1.0 0.03884831 0.03884831 -0.03884831 1.0 0.04661797 0.04661797 -0.04661797 1.0 0.05438763 0.05438763 -0.05438763 1.0 0.06215729 0.06215729 -0.06215729 1.0 0.06992695 0.06992695 -0.06992695 1.0 0.07769661 0.07769661 -0.07769661 1.0 0.08546627 0.08546627 -0.08546627 1.0 0.09323593 0.09323593 -0.09323593 1.0 0.10100559 0.10100559 -0.10100559 1.0 0.10877526 0.10877526 -0.10877526 1.0 0.11654492 0.11654492 -0.11654492 1.0 0.12431458 0.12431458 -0.12431458 1.0 0.13208424 0.13208424 -0.13208424 1.0 0.13985390 0.13985390 -0.13985390 1.0 0.14762356 0.14762356 -0.14762356 1.0 0.15539322 0.15539322 -0.15539322 1.0 0.16316288 0.16316288 -0.16316288 1.0 0.17093255 0.17093255 -0.17093255 1.0 0.17870221 0.17870221 -0.17870221 1.0 0.18647187 0.18647187 -0.18647187 1.0 0.19424153 0.19424153 -0.19424153 1.0 0.20201119 0.20201119 -0.20201119 1.0 0.20978085 0.20978085 -0.20978085 1.0 0.21755051 0.21755051 -0.21755051 1.0 0.22532017 0.22532017 -0.22532017 1.0 0.23308983 0.23308983 -0.23308983 1.0 0.24085950 0.24085950 -0.24085950 1.0 0.24862916 0.24862916 -0.24862916 1.0 0.25639882 0.25639882 -0.25639882 1.0 0.26416848 0.26416848 -0.26416848 1.0 0.27193814 0.27193814 -0.27193814 1.0 0.27970780 0.27970780 -0.27970780 1.0 0.28747746 0.28747746 -0.28747746 1.0 0.29524712 0.29524712 -0.29524712 1.0 0.30301678 0.30301678 -0.30301678 1.0 0.31078645 0.31078645 -0.31078645 1.0 0.31855611 0.31855611 -0.31855611 1.0 0.32632577 0.32632577 -0.32632577 1.0 0.32632577 0.32632577 -0.32632577 1.0 0.32349889 0.32349889 -0.30498037 1.0 0.32067201 0.32067201 -0.28363497 1.0 0.31784513 0.31784513 -0.26228957 1.0 0.31501825 0.31501825 -0.24094417 1.0 0.31219137 0.31219137 -0.21959877 1.0 0.30936449 0.30936449 -0.19825338 1.0 0.30653761 0.30653761 -0.17690798 1.0 0.30371073 0.30371073 -0.15556258 1.0 0.30088385 0.30088385 -0.13421718 1.0 0.29805697 0.29805697 -0.11287178 1.0 0.29523009 0.29523009 -0.09152638 1.0 0.29240320 0.29240320 -0.07018098 1.0 0.28957632 0.28957632 -0.04883558 1.0 0.28674944 0.28674944 -0.02749018 1.0 0.28392256 0.28392256 -0.00614479 1.0 0.28109568 0.28109568 0.01520061 1.0 0.27826880 0.27826880 0.03654601 1.0 0.27544192 0.27544192 0.05789141 1.0 0.27261504 0.27261504 0.07923681 1.0 0.26978816 0.26978816 0.10058221 1.0 0.26696128 0.26696128 0.12192761 1.0 0.26413440 0.26413440 0.14327301 1.0 0.26130752 0.26130752 0.16461840 1.0 0.25848064 0.25848064 0.18596380 1.0 0.25565376 0.25565376 0.20730920 1.0 0.25282688 0.25282688 0.22865460 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23611111 0.26388889 0.23611111 1.0 0.22222222 0.27777778 0.22222222 1.0 0.20833333 0.29166667 0.20833333 1.0 0.19444444 0.30555556 0.19444444 1.0 0.18055556 0.31944444 0.18055556 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15277778 0.34722222 0.15277778 1.0 0.13888889 0.36111111 0.13888889 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11111111 0.38888889 0.11111111 1.0 0.09722222 0.40277778 0.09722222 1.0 0.08333333 0.41666667 0.08333333 1.0 0.06944444 0.43055556 0.06944444 1.0 0.05555556 0.44444444 0.05555556 1.0 0.04166667 0.45833333 0.04166667 1.0 0.02777778 0.47222222 0.02777778 1.0 0.01388889 0.48611111 0.01388889 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 -0.01553932 0.50827020 0.01553932 1.0 -0.03107864 0.51654040 0.03107864 1.0 -0.04661797 0.52481060 0.04661797 1.0 -0.06215729 0.53308081 0.06215729 1.0 -0.07769661 0.54135101 0.07769661 1.0 -0.09323593 0.54962121 0.09323593 1.0 -0.10877526 0.55789141 0.10877526 1.0 -0.12431458 0.56616161 0.12431458 1.0 -0.13985390 0.57443181 0.13985390 1.0 -0.15539322 0.58270202 0.15539322 1.0 -0.17093255 0.59097222 0.17093255 1.0 -0.18647187 0.59924242 0.18647187 1.0 -0.20201119 0.60751262 0.20201119 1.0 -0.21755051 0.61578282 0.21755051 1.0 -0.23308983 0.62405302 0.23308983 1.0 -0.24862916 0.63232322 0.24862916 1.0 -0.26416848 0.64059343 0.26416848 1.0 -0.27970780 0.64886363 0.27970780 1.0 -0.29524712 0.65713383 0.29524712 1.0 -0.31078645 0.66540403 0.31078645 1.0 -0.32632577 0.67367423 0.32632577 1.0 -0.32632577 0.67367423 0.32632577 1.0 -0.33387682 0.66612318 0.33387682 1.0 -0.34142788 0.65857212 0.34142788 1.0 -0.34897893 0.65102107 0.34897893 1.0 -0.35652998 0.64347002 0.35652998 1.0 -0.36408104 0.63591896 0.36408104 1.0 -0.37163209 0.62836791 0.37163209 1.0 -0.37918314 0.62081686 0.37918314 1.0 -0.38673420 0.61326580 0.38673420 1.0 -0.39428525 0.60571475 0.39428525 1.0 -0.40183630 0.59816370 0.40183630 1.0 -0.40938736 0.59061264 0.40938736 1.0 -0.41693841 0.58306159 0.41693841 1.0 -0.42448946 0.57551054 0.42448946 1.0 -0.43204052 0.56795948 0.43204052 1.0 -0.43959157 0.56040843 0.43959157 1.0 -0.44714263 0.55285737 0.44714263 1.0 -0.45469368 0.54530632 0.45469368 1.0 -0.46224473 0.53775527 0.46224473 1.0 -0.46979579 0.53020421 0.46979579 1.0 -0.47734684 0.52265316 0.47734684 1.0 -0.48489789 0.51510211 0.48489789 1.0 -0.49244895 0.50755105 0.49244895 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00757576 0.00757576 0.49242424 1.0 0.01515152 0.01515152 0.48484848 1.0 0.02272727 0.02272727 0.47727273 1.0 0.03030303 0.03030303 0.46969697 1.0 0.03787879 0.03787879 0.46212121 1.0 0.04545455 0.04545455 0.45454545 1.0 0.05303030 0.05303030 0.44696970 1.0 0.06060606 0.06060606 0.43939394 1.0 0.06818182 0.06818182 0.43181818 1.0 0.07575758 0.07575758 0.42424242 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09090909 0.09090909 0.40909091 1.0 0.09848485 0.09848485 0.40151515 1.0 0.10606061 0.10606061 0.39393939 1.0 0.11363636 0.11363636 0.38636364 1.0 0.12121212 0.12121212 0.37878788 1.0 0.12878788 0.12878788 0.37121212 1.0 0.13636364 0.13636364 0.36363636 1.0 0.14393939 0.14393939 0.35606061 1.0 0.15151515 0.15151515 0.34848485 1.0 0.15909091 0.15909091 0.34090909 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17424242 0.17424242 0.32575758 1.0 0.18181818 0.18181818 0.31818182 1.0 0.18939394 0.18939394 0.31060606 1.0 0.19696970 0.19696970 0.30303030 1.0 0.20454545 0.20454545 0.29545455 1.0 0.21212121 0.21212121 0.28787879 1.0 0.21969697 0.21969697 0.28030303 1.0 0.22727273 0.22727273 0.27272727 1.0 0.23484848 0.23484848 0.26515152 1.0 0.24242424 0.24242424 0.25757576 1.0 0.25000000 0.25000000 0.25000000 1.0