! Pwscf input file created with ciftopw.py ! Compound: Sr3Fe2O7 &control calculation = 'bands' prefix = 'Sr3Fe2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.7443560448156425 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9314882862142730 celldm(5) = -0.9314882862142730 celldm(6) = 0.8629765724285462 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 333 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00862069 1.0 -0.00000000 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.02586207 1.0 -0.00000000 0.00000000 0.03448276 1.0 0.00000000 0.00000000 0.04310345 1.0 0.00000000 0.00000000 0.05172414 1.0 0.00000000 0.00000000 0.06034483 1.0 -0.00000000 0.00000000 0.06896552 1.0 0.00000000 0.00000000 0.07758621 1.0 0.00000000 0.00000000 0.08620690 1.0 0.00000000 0.00000000 0.09482759 1.0 0.00000000 0.00000000 0.10344828 1.0 0.00000000 0.00000000 0.11206897 1.0 0.00000000 0.00000000 0.12068966 1.0 0.00000000 0.00000000 0.12931034 1.0 -0.00000000 0.00000000 0.13793103 1.0 0.00000000 0.00000000 0.14655172 1.0 0.00000000 0.00000000 0.15517241 1.0 -0.00000000 0.00000000 0.16379310 1.0 0.00000000 0.00000000 0.17241379 1.0 -0.00000000 0.00000000 0.18103448 1.0 0.00000000 0.00000000 0.18965517 1.0 -0.00000000 0.00000000 0.19827586 1.0 0.00000000 0.00000000 0.20689655 1.0 -0.00000000 0.00000000 0.21551724 1.0 0.00000000 0.00000000 0.22413793 1.0 -0.00000000 0.00000000 0.23275862 1.0 0.00000000 0.00000000 0.24137931 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.25862069 1.0 0.00000000 0.00000000 0.26724138 1.0 -0.00000000 0.00000000 0.27586207 1.0 0.00000000 0.00000000 0.28448276 1.0 0.00000000 0.00000000 0.29310345 1.0 0.00000000 0.00000000 0.30172414 1.0 0.00000000 0.00000000 0.31034483 1.0 0.00000000 0.00000000 0.31896552 1.0 -0.00000000 0.00000000 0.32758621 1.0 -0.00000000 0.00000000 0.33620690 1.0 0.00000000 0.00000000 0.34482759 1.0 0.00000000 0.00000000 0.35344828 1.0 -0.00000000 0.00000000 0.36206897 1.0 -0.00000000 0.00000000 0.37068966 1.0 0.00000000 0.00000000 0.37931034 1.0 0.00000000 0.00000000 0.38793103 1.0 -0.00000000 0.00000000 0.39655172 1.0 -0.00000000 0.00000000 0.40517241 1.0 0.00000000 0.00000000 0.41379310 1.0 0.00000000 -0.00000000 0.42241379 1.0 -0.00000000 0.00000000 0.43103448 1.0 -0.00000000 0.00000000 0.43965517 1.0 0.00000000 0.00000000 0.44827586 1.0 -0.00000000 0.00000000 0.45689655 1.0 -0.00000000 0.00000000 0.46551724 1.0 -0.00000000 0.00000000 0.47413793 1.0 0.00000000 0.00000000 0.48275862 1.0 -0.00000000 0.00000000 0.49137931 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00612923 0.00612923 0.50000000 1.0 -0.01225847 0.01225847 0.50000000 1.0 -0.01838770 0.01838770 0.50000000 1.0 -0.01838770 0.01838770 0.50000000 1.0 -0.02440786 0.02440786 0.49397985 1.0 -0.03042801 0.03042801 0.48795969 1.0 -0.03644816 0.03644816 0.48193954 1.0 -0.04246832 0.04246832 0.47591939 1.0 -0.04848847 0.04848847 0.46989923 1.0 -0.05450862 0.05450862 0.46387908 1.0 -0.06052878 0.06052878 0.45785892 1.0 -0.06654893 0.06654893 0.45183877 1.0 -0.07256908 0.07256908 0.44581862 1.0 -0.07858924 0.07858924 0.43979846 1.0 -0.08460939 0.08460939 0.43377831 1.0 -0.09062955 0.09062955 0.42775816 1.0 -0.09664970 0.09664970 0.42173800 1.0 -0.10266985 0.10266985 0.41571785 1.0 -0.10869001 0.10869001 0.40969769 1.0 -0.11471016 0.11471016 0.40367754 1.0 -0.12073031 0.12073031 0.39765739 1.0 -0.12675047 0.12675047 0.39163723 1.0 -0.13277062 0.13277062 0.38561708 1.0 -0.13879078 0.13879078 0.37959693 1.0 -0.14481093 0.14481093 0.37357677 1.0 -0.15083108 0.15083108 0.36755662 1.0 -0.15685124 0.15685124 0.36153646 1.0 -0.16287139 0.16287139 0.35551631 1.0 -0.16889154 0.16889154 0.34949616 1.0 -0.17491170 0.17491170 0.34347600 1.0 -0.18093185 0.18093185 0.33745585 1.0 -0.18695201 0.18695201 0.33143570 1.0 -0.19297216 0.19297216 0.32541554 1.0 -0.19899231 0.19899231 0.31939539 1.0 -0.20501247 0.20501247 0.31337523 1.0 -0.21103262 0.21103262 0.30735508 1.0 -0.21705277 0.21705277 0.30133493 1.0 -0.22307293 0.22307293 0.29531477 1.0 -0.22909308 0.22909308 0.28929462 1.0 -0.23511324 0.23511324 0.28327447 1.0 -0.24113339 0.24113339 0.27725431 1.0 -0.24715354 0.24715354 0.27123416 1.0 -0.25317370 0.25317370 0.26521400 1.0 -0.25919385 0.25919385 0.25919385 1.0 -0.25919385 0.25919385 0.25919385 1.0 -0.25316609 0.25316609 0.25316609 1.0 -0.24713832 0.24713832 0.24713832 1.0 -0.24111056 0.24111056 0.24111056 1.0 -0.23508279 0.23508279 0.23508279 1.0 -0.22905503 0.22905503 0.22905503 1.0 -0.22302727 0.22302727 0.22302727 1.0 -0.21699950 0.21699950 0.21699950 1.0 -0.21097174 0.21097174 0.21097174 1.0 -0.20494397 0.20494397 0.20494397 1.0 -0.19891621 0.19891621 0.19891621 1.0 -0.19288845 0.19288845 0.19288845 1.0 -0.18686068 0.18686068 0.18686068 1.0 -0.18083292 0.18083292 0.18083292 1.0 -0.17480516 0.17480516 0.17480516 1.0 -0.16877739 0.16877739 0.16877739 1.0 -0.16274963 0.16274963 0.16274963 1.0 -0.15672186 0.15672186 0.15672186 1.0 -0.15069410 0.15069410 0.15069410 1.0 -0.14466634 0.14466634 0.14466634 1.0 -0.13863857 0.13863857 0.13863857 1.0 -0.13261081 0.13261081 0.13261081 1.0 -0.12658304 0.12658304 0.12658304 1.0 -0.12055528 0.12055528 0.12055528 1.0 -0.11452752 0.11452752 0.11452752 1.0 -0.10849975 0.10849975 0.10849975 1.0 -0.10247199 0.10247199 0.10247199 1.0 -0.09644422 0.09644422 0.09644422 1.0 -0.09041646 0.09041646 0.09041646 1.0 -0.08438870 0.08438870 0.08438870 1.0 -0.07836093 0.07836093 0.07836093 1.0 -0.07233317 0.07233317 0.07233317 1.0 -0.06630540 0.06630540 0.06630540 1.0 -0.06027764 0.06027764 0.06027764 1.0 -0.05424988 0.05424988 0.05424988 1.0 -0.04822211 0.04822211 0.04822211 1.0 -0.04219435 0.04219435 0.04219435 1.0 -0.03616658 0.03616658 0.03616658 1.0 -0.03013882 0.03013882 0.03013882 1.0 -0.02411106 0.02411106 0.02411106 1.0 -0.01808329 0.01808329 0.01808329 1.0 -0.01205553 0.01205553 0.01205553 1.0 -0.00602776 0.00602776 0.00602776 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.03125000 0.03125000 -0.03125000 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.09375000 0.09375000 -0.09375000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.15625000 0.15625000 -0.15625000 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.21875000 0.21875000 -0.21875000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.28125000 0.28125000 -0.28125000 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.34375000 0.34375000 -0.34375000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.40625000 0.40625000 -0.40625000 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.46875000 0.46875000 -0.46875000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49397985 0.50602015 -0.49397985 1.0 0.48795969 0.51204031 -0.48795969 1.0 0.48193954 0.51806046 -0.48193954 1.0 0.47591939 0.52408061 -0.47591939 1.0 0.46989923 0.53010077 -0.46989923 1.0 0.46387908 0.53612092 -0.46387908 1.0 0.45785892 0.54214108 -0.45785892 1.0 0.45183877 0.54816123 -0.45183877 1.0 0.44581862 0.55418138 -0.44581862 1.0 0.43979846 0.56020154 -0.43979846 1.0 0.43377831 0.56622169 -0.43377831 1.0 0.42775816 0.57224184 -0.42775816 1.0 0.42173800 0.57826200 -0.42173800 1.0 0.41571785 0.58428215 -0.41571785 1.0 0.40969769 0.59030231 -0.40969769 1.0 0.40367754 0.59632246 -0.40367754 1.0 0.39765739 0.60234261 -0.39765739 1.0 0.39163723 0.60836277 -0.39163723 1.0 0.38561708 0.61438292 -0.38561708 1.0 0.37959693 0.62040307 -0.37959693 1.0 0.37357677 0.62642323 -0.37357677 1.0 0.36755662 0.63244338 -0.36755662 1.0 0.36153646 0.63846354 -0.36153646 1.0 0.35551631 0.64448369 -0.35551631 1.0 0.34949616 0.65050384 -0.34949616 1.0 0.34347600 0.65652400 -0.34347600 1.0 0.33745585 0.66254415 -0.33745585 1.0 0.33143570 0.66856430 -0.33143570 1.0 0.32541554 0.67458446 -0.32541554 1.0 0.31939539 0.68060461 -0.31939539 1.0 0.31337523 0.68662477 -0.31337523 1.0 0.30735508 0.69264492 -0.30735508 1.0 0.30133493 0.69866507 -0.30133493 1.0 0.29531477 0.70468523 -0.29531477 1.0 0.28929462 0.71070538 -0.28929462 1.0 0.28327447 0.71672553 -0.28327447 1.0 0.27725431 0.72274569 -0.27725431 1.0 0.27123416 0.72876584 -0.27123416 1.0 0.26521400 0.73478600 -0.26521400 1.0 0.25919385 0.74080615 -0.25919385 1.0 0.25919385 0.74080615 -0.25919385 1.0 0.22679462 0.71070538 -0.22679462 1.0 0.19439539 0.68060461 -0.19439539 1.0 0.16199616 0.65050384 -0.16199616 1.0 0.12959693 0.62040307 -0.12959693 1.0 0.09719769 0.59030231 -0.09719769 1.0 0.06479846 0.56020154 -0.06479846 1.0 0.03239923 0.53010077 -0.03239923 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.00609756 0.49390244 0.00609756 1.0 0.01219512 0.48780488 0.01219512 1.0 0.01829268 0.48170732 0.01829268 1.0 0.02439024 0.47560976 0.02439024 1.0 0.03048780 0.46951220 0.03048780 1.0 0.03658537 0.46341463 0.03658537 1.0 0.04268293 0.45731707 0.04268293 1.0 0.04878049 0.45121951 0.04878049 1.0 0.05487805 0.44512195 0.05487805 1.0 0.06097561 0.43902439 0.06097561 1.0 0.06707317 0.43292683 0.06707317 1.0 0.07317073 0.42682927 0.07317073 1.0 0.07926829 0.42073171 0.07926829 1.0 0.08536585 0.41463415 0.08536585 1.0 0.09146341 0.40853659 0.09146341 1.0 0.09756098 0.40243902 0.09756098 1.0 0.10365854 0.39634146 0.10365854 1.0 0.10975610 0.39024390 0.10975610 1.0 0.11585366 0.38414634 0.11585366 1.0 0.12195122 0.37804878 0.12195122 1.0 0.12804878 0.37195122 0.12804878 1.0 0.13414634 0.36585366 0.13414634 1.0 0.14024390 0.35975610 0.14024390 1.0 0.14634146 0.35365854 0.14634146 1.0 0.15243902 0.34756098 0.15243902 1.0 0.15853659 0.34146341 0.15853659 1.0 0.16463415 0.33536585 0.16463415 1.0 0.17073171 0.32926829 0.17073171 1.0 0.17682927 0.32317073 0.17682927 1.0 0.18292683 0.31707317 0.18292683 1.0 0.18902439 0.31097561 0.18902439 1.0 0.19512195 0.30487805 0.19512195 1.0 0.20121951 0.29878049 0.20121951 1.0 0.20731707 0.29268293 0.20731707 1.0 0.21341463 0.28658537 0.21341463 1.0 0.21951220 0.28048780 0.21951220 1.0 0.22560976 0.27439024 0.22560976 1.0 0.23170732 0.26829268 0.23170732 1.0 0.23780488 0.26219512 0.23780488 1.0 0.24390244 0.25609756 0.24390244 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27777778 0.27777778 0.22017914 1.0 0.30555556 0.30555556 0.19035829 1.0 0.33333333 0.33333333 0.16053743 1.0 0.36111111 0.36111111 0.13071658 1.0 0.38888889 0.38888889 0.10089572 1.0 0.41666667 0.41666667 0.07107487 1.0 0.44444444 0.44444444 0.04125401 1.0 0.47222222 0.47222222 0.01143315 1.0 0.50000000 0.50000000 -0.01838770 1.0 0.50000000 0.50000000 -0.01838770 1.0 0.50000000 0.50000000 -0.02698792 1.0 0.50000000 0.50000000 -0.03558814 1.0 0.50000000 0.50000000 -0.04418836 1.0 0.50000000 0.50000000 -0.05278858 1.0 0.50000000 0.50000000 -0.06138880 1.0 0.50000000 0.50000000 -0.06998902 1.0 0.50000000 0.50000000 -0.07858924 1.0 0.50000000 0.50000000 -0.08718946 1.0 0.50000000 0.50000000 -0.09578968 1.0 0.50000000 0.50000000 -0.10438990 1.0 0.50000000 0.50000000 -0.11299012 1.0 0.50000000 0.50000000 -0.12159034 1.0 0.50000000 0.50000000 -0.13019056 1.0 0.50000000 0.50000000 -0.13879078 1.0 0.50000000 0.50000000 -0.14739100 1.0 0.50000000 0.50000000 -0.15599122 1.0 0.50000000 0.50000000 -0.16459143 1.0 0.50000000 0.50000000 -0.17319165 1.0 0.50000000 0.50000000 -0.18179187 1.0 0.50000000 0.50000000 -0.19039209 1.0 0.50000000 0.50000000 -0.19899231 1.0 0.50000000 0.50000000 -0.20759253 1.0 0.50000000 0.50000000 -0.21619275 1.0 0.50000000 0.50000000 -0.22479297 1.0 0.50000000 0.50000000 -0.23339319 1.0 0.50000000 0.50000000 -0.24199341 1.0 0.50000000 0.50000000 -0.25059363 1.0 0.50000000 0.50000000 -0.25919385 1.0 0.50000000 0.50000000 -0.26779407 1.0 0.50000000 0.50000000 -0.27639429 1.0 0.50000000 0.50000000 -0.28499451 1.0 0.50000000 0.50000000 -0.29359473 1.0 0.50000000 0.50000000 -0.30219495 1.0 0.50000000 0.50000000 -0.31079517 1.0 0.50000000 0.50000000 -0.31939539 1.0 0.50000000 0.50000000 -0.32799561 1.0 0.50000000 0.50000000 -0.33659583 1.0 0.50000000 0.50000000 -0.34519605 1.0 0.50000000 0.50000000 -0.35379627 1.0 0.50000000 0.50000000 -0.36239649 1.0 0.50000000 0.50000000 -0.37099671 1.0 0.50000000 0.50000000 -0.37959693 1.0 0.50000000 0.50000000 -0.38819714 1.0 0.50000000 0.50000000 -0.39679736 1.0 0.50000000 0.50000000 -0.40539758 1.0 0.50000000 0.50000000 -0.41399780 1.0 0.50000000 0.50000000 -0.42259802 1.0 0.50000000 0.50000000 -0.43119824 1.0 0.50000000 0.50000000 -0.43979846 1.0 0.50000000 0.50000000 -0.44839868 1.0 0.50000000 0.50000000 -0.45699890 1.0 0.50000000 0.50000000 -0.46559912 1.0 0.50000000 0.50000000 -0.47419934 1.0 0.50000000 0.50000000 -0.48279956 1.0 0.50000000 0.50000000 -0.49139978 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.03125000 0.03125000 0.46875000 1.0 0.06250000 0.06250000 0.43750000 1.0 0.09375000 0.09375000 0.40625000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15625000 0.15625000 0.34375000 1.0 0.18750000 0.18750000 0.31250000 1.0 0.21875000 0.21875000 0.28125000 1.0 0.25000000 0.25000000 0.25000000 1.0