! Pwscf input file created with ciftopw.py ! Compound: Zr2Fe &control calculation = 'bands' prefix = 'Zr2Fe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0374368886166607 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2774900638152741 celldm(5) = -0.2774900638152741 celldm(6) = -0.4450198723694518 nat = 6 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.02857143 1.0 0.00000000 0.00000000 0.04285714 1.0 0.00000000 0.00000000 0.05714286 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08571429 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11428571 1.0 0.00000000 0.00000000 0.12857143 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.15714286 1.0 0.00000000 0.00000000 0.17142857 1.0 0.00000000 0.00000000 0.18571429 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.22857143 1.0 0.00000000 0.00000000 0.24285714 1.0 0.00000000 0.00000000 0.25714286 1.0 0.00000000 0.00000000 0.27142857 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31428571 1.0 0.00000000 0.00000000 0.32857143 1.0 0.00000000 0.00000000 0.34285714 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.37142857 1.0 0.00000000 0.00000000 0.38571429 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41428571 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44285714 1.0 0.00000000 0.00000000 0.45714286 1.0 0.00000000 0.00000000 0.47142857 1.0 0.00000000 0.00000000 0.48571429 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01428571 0.01428571 0.50000000 1.0 -0.02857143 0.02857143 0.50000000 1.0 -0.04285714 0.04285714 0.50000000 1.0 -0.05714286 0.05714286 0.50000000 1.0 -0.07142857 0.07142857 0.50000000 1.0 -0.08571429 0.08571429 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.11428571 0.11428571 0.50000000 1.0 -0.12857143 0.12857143 0.50000000 1.0 -0.14285714 0.14285714 0.50000000 1.0 -0.15714286 0.15714286 0.50000000 1.0 -0.17142857 0.17142857 0.50000000 1.0 -0.18571429 0.18571429 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.21428571 0.21428571 0.50000000 1.0 -0.22857143 0.22857143 0.50000000 1.0 -0.24285714 0.24285714 0.50000000 1.0 -0.25714286 0.25714286 0.50000000 1.0 -0.27142857 0.27142857 0.50000000 1.0 -0.28571429 0.28571429 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.31428571 0.31428571 0.50000000 1.0 -0.32857143 0.32857143 0.50000000 1.0 -0.34285714 0.34285714 0.50000000 1.0 -0.35714286 0.35714286 0.50000000 1.0 -0.37142857 0.37142857 0.50000000 1.0 -0.38571429 0.38571429 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.41428571 0.41428571 0.50000000 1.0 -0.42857143 0.42857143 0.50000000 1.0 -0.44285714 0.44285714 0.50000000 1.0 -0.45714286 0.45714286 0.50000000 1.0 -0.47142857 0.47142857 0.50000000 1.0 -0.48571429 0.48571429 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.49000000 0.49000000 0.49000000 1.0 -0.48000000 0.48000000 0.48000000 1.0 -0.47000000 0.47000000 0.47000000 1.0 -0.46000000 0.46000000 0.46000000 1.0 -0.45000000 0.45000000 0.45000000 1.0 -0.44000000 0.44000000 0.44000000 1.0 -0.43000000 0.43000000 0.43000000 1.0 -0.42000000 0.42000000 0.42000000 1.0 -0.41000000 0.41000000 0.41000000 1.0 -0.40000000 0.40000000 0.40000000 1.0 -0.39000000 0.39000000 0.39000000 1.0 -0.38000000 0.38000000 0.38000000 1.0 -0.37000000 0.37000000 0.37000000 1.0 -0.36000000 0.36000000 0.36000000 1.0 -0.35000000 0.35000000 0.35000000 1.0 -0.34000000 0.34000000 0.34000000 1.0 -0.33000000 0.33000000 0.33000000 1.0 -0.32000000 0.32000000 0.32000000 1.0 -0.31000000 0.31000000 0.31000000 1.0 -0.30000000 0.30000000 0.30000000 1.0 -0.29000000 0.29000000 0.29000000 1.0 -0.28000000 0.28000000 0.28000000 1.0 -0.27000000 0.27000000 0.27000000 1.0 -0.26000000 0.26000000 0.26000000 1.0 -0.25000000 0.25000000 0.25000000 1.0 -0.24000000 0.24000000 0.24000000 1.0 -0.23000000 0.23000000 0.23000000 1.0 -0.22000000 0.22000000 0.22000000 1.0 -0.21000000 0.21000000 0.21000000 1.0 -0.20000000 0.20000000 0.20000000 1.0 -0.19000000 0.19000000 0.19000000 1.0 -0.18000000 0.18000000 0.18000000 1.0 -0.17000000 0.17000000 0.17000000 1.0 -0.16000000 0.16000000 0.16000000 1.0 -0.15000000 0.15000000 0.15000000 1.0 -0.14000000 0.14000000 0.14000000 1.0 -0.13000000 0.13000000 0.13000000 1.0 -0.12000000 0.12000000 0.12000000 1.0 -0.11000000 0.11000000 0.11000000 1.0 -0.10000000 0.10000000 0.10000000 1.0 -0.09000000 0.09000000 0.09000000 1.0 -0.08000000 0.08000000 0.08000000 1.0 -0.07000000 0.07000000 0.07000000 1.0 -0.06000000 0.06000000 0.06000000 1.0 -0.05000000 0.05000000 0.05000000 1.0 -0.04000000 0.04000000 0.04000000 1.0 -0.03000000 0.03000000 0.03000000 1.0 -0.02000000 0.02000000 0.02000000 1.0 -0.01000000 0.01000000 0.01000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00884064 0.00884064 -0.00884064 1.0 0.01768128 0.01768128 -0.01768128 1.0 0.02652192 0.02652192 -0.02652192 1.0 0.03536256 0.03536256 -0.03536256 1.0 0.04420320 0.04420320 -0.04420320 1.0 0.05304384 0.05304384 -0.05304384 1.0 0.06188448 0.06188448 -0.06188448 1.0 0.07072512 0.07072512 -0.07072512 1.0 0.07956576 0.07956576 -0.07956576 1.0 0.08840640 0.08840640 -0.08840640 1.0 0.09724704 0.09724704 -0.09724704 1.0 0.10608768 0.10608768 -0.10608768 1.0 0.11492832 0.11492832 -0.11492832 1.0 0.12376896 0.12376896 -0.12376896 1.0 0.13260960 0.13260960 -0.13260960 1.0 0.14145024 0.14145024 -0.14145024 1.0 0.15029088 0.15029088 -0.15029088 1.0 0.15913152 0.15913152 -0.15913152 1.0 0.16797216 0.16797216 -0.16797216 1.0 0.17681280 0.17681280 -0.17681280 1.0 0.18565344 0.18565344 -0.18565344 1.0 0.19449408 0.19449408 -0.19449408 1.0 0.20333472 0.20333472 -0.20333472 1.0 0.21217536 0.21217536 -0.21217536 1.0 0.22101600 0.22101600 -0.22101600 1.0 0.22985664 0.22985664 -0.22985664 1.0 0.23869728 0.23869728 -0.23869728 1.0 0.24753792 0.24753792 -0.24753792 1.0 0.25637856 0.25637856 -0.25637856 1.0 0.26521920 0.26521920 -0.26521920 1.0 0.27405984 0.27405984 -0.27405984 1.0 0.28290048 0.28290048 -0.28290048 1.0 0.29174112 0.29174112 -0.29174112 1.0 0.30058176 0.30058176 -0.30058176 1.0 0.30942240 0.30942240 -0.30942240 1.0 0.31826304 0.31826304 -0.31826304 1.0 0.32710368 0.32710368 -0.32710368 1.0 0.33594432 0.33594432 -0.33594432 1.0 0.34478496 0.34478496 -0.34478496 1.0 0.35362560 0.35362560 -0.35362560 1.0 0.36246624 0.36246624 -0.36246624 1.0 0.37130688 0.37130688 -0.37130688 1.0 0.38014752 0.38014752 -0.38014752 1.0 0.38898816 0.38898816 -0.38898816 1.0 0.39782880 0.39782880 -0.39782880 1.0 0.40666944 0.40666944 -0.40666944 1.0 0.41551008 0.41551008 -0.41551008 1.0 0.42435073 0.42435073 -0.42435073 1.0 0.43319137 0.43319137 -0.43319137 1.0 0.44203201 0.44203201 -0.44203201 1.0 0.44203201 0.44203201 -0.44203201 1.0 0.43734830 0.43734830 -0.42515318 1.0 0.43266459 0.43266459 -0.40827435 1.0 0.42798088 0.42798088 -0.39139552 1.0 0.42329718 0.42329718 -0.37451669 1.0 0.41861347 0.41861347 -0.35763786 1.0 0.41392976 0.41392976 -0.34075903 1.0 0.40924605 0.40924605 -0.32388020 1.0 0.40456235 0.40456235 -0.30700137 1.0 0.39987864 0.39987864 -0.29012254 1.0 0.39519493 0.39519493 -0.27324371 1.0 0.39051122 0.39051122 -0.25636488 1.0 0.38582752 0.38582752 -0.23948605 1.0 0.38114381 0.38114381 -0.22260722 1.0 0.37646010 0.37646010 -0.20572839 1.0 0.37177639 0.37177639 -0.18884956 1.0 0.36709269 0.36709269 -0.17197073 1.0 0.36240898 0.36240898 -0.15509191 1.0 0.35772527 0.35772527 -0.13821308 1.0 0.35304156 0.35304156 -0.12133425 1.0 0.34835786 0.34835786 -0.10445542 1.0 0.34367415 0.34367415 -0.08757659 1.0 0.33899044 0.33899044 -0.07069776 1.0 0.33430673 0.33430673 -0.05381893 1.0 0.32962303 0.32962303 -0.03694010 1.0 0.32493932 0.32493932 -0.02006127 1.0 0.32025561 0.32025561 -0.00318244 1.0 0.31557190 0.31557190 0.01369639 1.0 0.31088820 0.31088820 0.03057522 1.0 0.30620449 0.30620449 0.04745405 1.0 0.30152078 0.30152078 0.06433288 1.0 0.29683707 0.29683707 0.08121171 1.0 0.29215337 0.29215337 0.09809054 1.0 0.28746966 0.28746966 0.11496936 1.0 0.28278595 0.28278595 0.13184819 1.0 0.27810224 0.27810224 0.14872702 1.0 0.27341854 0.27341854 0.16560585 1.0 0.26873483 0.26873483 0.18248468 1.0 0.26405112 0.26405112 0.19936351 1.0 0.25936741 0.25936741 0.21624234 1.0 0.25468371 0.25468371 0.23312117 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24000000 0.26000000 0.24000000 1.0 0.23000000 0.27000000 0.23000000 1.0 0.22000000 0.28000000 0.22000000 1.0 0.21000000 0.29000000 0.21000000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.19000000 0.31000000 0.19000000 1.0 0.18000000 0.32000000 0.18000000 1.0 0.17000000 0.33000000 0.17000000 1.0 0.16000000 0.34000000 0.16000000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.14000000 0.36000000 0.14000000 1.0 0.13000000 0.37000000 0.13000000 1.0 0.12000000 0.38000000 0.12000000 1.0 0.11000000 0.39000000 0.11000000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.09000000 0.41000000 0.09000000 1.0 0.08000000 0.42000000 0.08000000 1.0 0.07000000 0.43000000 0.07000000 1.0 0.06000000 0.44000000 0.06000000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.04000000 0.46000000 0.04000000 1.0 0.03000000 0.47000000 0.03000000 1.0 0.02000000 0.48000000 0.02000000 1.0 0.01000000 0.49000000 0.01000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01339491 0.50175661 0.01339491 1.0 -0.02678982 0.50351321 0.02678982 1.0 -0.04018473 0.50526982 0.04018473 1.0 -0.05357964 0.50702642 0.05357964 1.0 -0.06697455 0.50878303 0.06697455 1.0 -0.08036946 0.51053964 0.08036946 1.0 -0.09376436 0.51229624 0.09376436 1.0 -0.10715927 0.51405285 0.10715927 1.0 -0.12055418 0.51580945 0.12055418 1.0 -0.13394909 0.51756606 0.13394909 1.0 -0.14734400 0.51932266 0.14734400 1.0 -0.16073891 0.52107927 0.16073891 1.0 -0.17413382 0.52283588 0.17413382 1.0 -0.18752873 0.52459248 0.18752873 1.0 -0.20092364 0.52634909 0.20092364 1.0 -0.21431855 0.52810569 0.21431855 1.0 -0.22771346 0.52986230 0.22771346 1.0 -0.24110837 0.53161891 0.24110837 1.0 -0.25450328 0.53337551 0.25450328 1.0 -0.26789819 0.53513212 0.26789819 1.0 -0.28129309 0.53688872 0.28129309 1.0 -0.29468800 0.53864533 0.29468800 1.0 -0.30808291 0.54040194 0.30808291 1.0 -0.32147782 0.54215854 0.32147782 1.0 -0.33487273 0.54391515 0.33487273 1.0 -0.34826764 0.54567175 0.34826764 1.0 -0.36166255 0.54742836 0.36166255 1.0 -0.37505746 0.54918497 0.37505746 1.0 -0.38845237 0.55094157 0.38845237 1.0 -0.40184728 0.55269818 0.40184728 1.0 -0.41524219 0.55445478 0.41524219 1.0 -0.42863710 0.55621139 0.42863710 1.0 -0.44203201 0.55796799 0.44203201 1.0 -0.44203201 0.55796799 0.44203201 1.0 -0.45031315 0.54968685 0.45031315 1.0 -0.45859429 0.54140571 0.45859429 1.0 -0.46687543 0.53312457 0.46687543 1.0 -0.47515657 0.52484343 0.47515657 1.0 -0.48343772 0.51656228 0.48343772 1.0 -0.49171886 0.50828114 0.49171886 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00862069 0.00862069 0.49137931 1.0 0.01724138 0.01724138 0.48275862 1.0 0.02586207 0.02586207 0.47413793 1.0 0.03448276 0.03448276 0.46551724 1.0 0.04310345 0.04310345 0.45689655 1.0 0.05172414 0.05172414 0.44827586 1.0 0.06034483 0.06034483 0.43965517 1.0 0.06896552 0.06896552 0.43103448 1.0 0.07758621 0.07758621 0.42241379 1.0 0.08620690 0.08620690 0.41379310 1.0 0.09482759 0.09482759 0.40517241 1.0 0.10344828 0.10344828 0.39655172 1.0 0.11206897 0.11206897 0.38793103 1.0 0.12068966 0.12068966 0.37931034 1.0 0.12931034 0.12931034 0.37068966 1.0 0.13793103 0.13793103 0.36206897 1.0 0.14655172 0.14655172 0.35344828 1.0 0.15517241 0.15517241 0.34482759 1.0 0.16379310 0.16379310 0.33620690 1.0 0.17241379 0.17241379 0.32758621 1.0 0.18103448 0.18103448 0.31896552 1.0 0.18965517 0.18965517 0.31034483 1.0 0.19827586 0.19827586 0.30172414 1.0 0.20689655 0.20689655 0.29310345 1.0 0.21551724 0.21551724 0.28448276 1.0 0.22413793 0.22413793 0.27586207 1.0 0.23275862 0.23275862 0.26724138 1.0 0.24137931 0.24137931 0.25862069 1.0 0.25000000 0.25000000 0.25000000 1.0