! Pwscf input file created with ciftopw.py ! Compound: Ba2Mn2As2O &control calculation = 'bands' prefix = 'Ba2Mn2As2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1090611558641417 celldm(2) = 1.0000000000000000 celldm(3) = 1.1693488581251217 celldm(4) = 0.4978572922656304 celldm(5) = 0.4978572922656304 celldm(6) = 0.7856035006362284 nat = 7 ntyp = 4 ecutwfc = 80.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.04838710 0.04838710 0.00000000 1.0 0.06451613 0.06451613 0.00000000 1.0 0.08064516 0.08064516 0.00000000 1.0 0.09677419 0.09677419 0.00000000 1.0 0.11290323 0.11290323 0.00000000 1.0 0.12903226 0.12903226 0.00000000 1.0 0.14516129 0.14516129 -0.00000000 1.0 0.16129032 0.16129032 0.00000000 1.0 0.17741935 0.17741935 -0.00000000 1.0 0.19354839 0.19354839 0.00000000 1.0 0.20967742 0.20967742 0.00000000 1.0 0.22580645 0.22580645 0.00000000 1.0 0.24193548 0.24193548 0.00000000 1.0 0.25806452 0.25806452 0.00000000 1.0 0.27419355 0.27419355 0.00000000 1.0 0.29032258 0.29032258 -0.00000000 1.0 0.30645161 0.30645161 0.00000000 1.0 0.32258065 0.32258065 0.00000000 1.0 0.33870968 0.33870968 0.00000000 1.0 0.35483871 0.35483871 -0.00000000 1.0 0.37096774 0.37096774 0.00000000 1.0 0.38709677 0.38709677 0.00000000 1.0 0.40322581 0.40322581 0.00000000 1.0 0.41935484 0.41935484 0.00000000 1.0 0.43548387 0.43548387 0.00000000 1.0 0.45161290 0.45161290 0.00000000 1.0 0.46774194 0.46774194 -0.00000000 1.0 0.48387097 0.48387097 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50932108 0.50932108 0.02189301 1.0 0.51864216 0.51864216 0.04378603 1.0 0.52796325 0.52796325 0.06567904 1.0 0.53728433 0.53728433 0.08757205 1.0 0.54660541 0.54660541 0.10946507 1.0 0.55592649 0.55592649 0.13135808 1.0 0.56524757 0.56524757 0.15325109 1.0 0.57456865 0.57456865 0.17514411 1.0 0.58388974 0.58388974 0.19703712 1.0 0.59321082 0.59321082 0.21893013 1.0 0.60253190 0.60253190 0.24082314 1.0 0.60253190 0.60253190 0.24082314 1.0 0.59650061 0.59650061 0.25606884 1.0 0.59046932 0.59046932 0.27131454 1.0 0.58443803 0.58443803 0.28656024 1.0 0.57840675 0.57840675 0.30180593 1.0 0.57237546 0.57237546 0.31705163 1.0 0.56634417 0.56634417 0.33229733 1.0 0.56031288 0.56031288 0.34754303 1.0 0.55428159 0.55428159 0.36278872 1.0 0.54825031 0.54825031 0.37803442 1.0 0.54221902 0.54221902 0.39328012 1.0 0.53618773 0.53618773 0.40852582 1.0 0.53015644 0.53015644 0.42377151 1.0 0.52412515 0.52412515 0.43901721 1.0 0.51809386 0.51809386 0.45426291 1.0 0.51206258 0.51206258 0.46950861 1.0 0.50603129 0.50603129 0.48475430 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50658999 0.49341001 0.50000000 1.0 0.51317999 0.48682001 0.50000000 1.0 0.51976998 0.48023002 0.50000000 1.0 0.52635998 0.47364002 0.50000000 1.0 0.53294997 0.46705003 0.50000000 1.0 0.53953997 0.46046003 0.50000000 1.0 0.54612996 0.45387004 0.50000000 1.0 0.55271995 0.44728005 0.50000000 1.0 0.55930995 0.44069005 0.50000000 1.0 0.56589994 0.43410006 0.50000000 1.0 0.57248994 0.42751006 0.50000000 1.0 0.57907993 0.42092007 0.50000000 1.0 0.58566993 0.41433007 0.50000000 1.0 0.59225992 0.40774008 0.50000000 1.0 0.59884992 0.40115008 0.50000000 1.0 0.60543991 0.39456009 0.50000000 1.0 0.61202990 0.38797010 0.50000000 1.0 0.61861990 0.38138010 0.50000000 1.0 0.62520989 0.37479011 0.50000000 1.0 0.63179989 0.36820011 0.50000000 1.0 0.63838988 0.36161012 0.50000000 1.0 0.64497988 0.35502012 0.50000000 1.0 0.65156987 0.34843013 0.50000000 1.0 0.65815986 0.34184014 0.50000000 1.0 0.66474986 0.33525014 0.50000000 1.0 0.67133985 0.32866015 0.50000000 1.0 0.67792985 0.32207015 0.50000000 1.0 0.68451984 0.31548016 0.50000000 1.0 0.69110984 0.30889016 0.50000000 1.0 0.69769983 0.30230017 0.50000000 1.0 0.70428983 0.29571017 0.50000000 1.0 0.71087982 0.28912018 0.50000000 1.0 0.71746981 0.28253019 0.50000000 1.0 0.72405981 0.27594019 0.50000000 1.0 0.73064980 0.26935020 0.50000000 1.0 0.73723980 0.26276020 0.50000000 1.0 0.74382979 0.25617021 0.50000000 1.0 0.25617021 -0.25617021 0.50000000 1.0 0.24960174 -0.24960174 0.50000000 1.0 0.24303327 -0.24303327 0.50000000 1.0 0.23646481 -0.23646481 0.50000000 1.0 0.22989634 -0.22989634 0.50000000 1.0 0.22332787 -0.22332787 0.50000000 1.0 0.21675941 -0.21675941 0.50000000 1.0 0.21019094 -0.21019094 0.50000000 1.0 0.20362247 -0.20362247 0.50000000 1.0 0.19705401 -0.19705401 0.50000000 1.0 0.19048554 -0.19048554 0.50000000 1.0 0.18391707 -0.18391707 0.50000000 1.0 0.17734861 -0.17734861 0.50000000 1.0 0.17078014 -0.17078014 0.50000000 1.0 0.16421167 -0.16421167 0.50000000 1.0 0.15764321 -0.15764321 0.50000000 1.0 0.15107474 -0.15107474 0.50000000 1.0 0.14450627 -0.14450627 0.50000000 1.0 0.13793780 -0.13793780 0.50000000 1.0 0.13136934 -0.13136934 0.50000000 1.0 0.12480087 -0.12480087 0.50000000 1.0 0.11823240 -0.11823240 0.50000000 1.0 0.11166394 -0.11166394 0.50000000 1.0 0.10509547 -0.10509547 0.50000000 1.0 0.09852700 -0.09852700 0.50000000 1.0 0.09195854 -0.09195854 0.50000000 1.0 0.08539007 -0.08539007 0.50000000 1.0 0.07882160 -0.07882160 0.50000000 1.0 0.07225314 -0.07225314 0.50000000 1.0 0.06568467 -0.06568467 0.50000000 1.0 0.05911620 -0.05911620 0.50000000 1.0 0.05254774 -0.05254774 0.50000000 1.0 0.04597927 -0.04597927 0.50000000 1.0 0.03941080 -0.03941080 0.50000000 1.0 0.03284233 -0.03284233 0.50000000 1.0 0.02627387 -0.02627387 0.50000000 1.0 0.01970540 -0.01970540 0.50000000 1.0 0.01313693 -0.01313693 0.50000000 1.0 0.00656847 -0.00656847 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01892705 0.01892705 0.51234176 1.0 0.03785410 0.03785410 0.52468351 1.0 0.05678116 0.05678116 0.53702527 1.0 0.07570821 0.07570821 0.54936702 1.0 0.09463526 0.09463526 0.56170878 1.0 0.11356231 0.11356231 0.57405053 1.0 0.13248937 0.13248937 0.58639229 1.0 0.15141642 0.15141642 0.59873404 1.0 0.17034347 0.17034347 0.61107580 1.0 0.18927052 0.18927052 0.62341755 1.0 0.20819758 0.20819758 0.63575931 1.0 0.22712463 0.22712463 0.64810106 1.0 0.24605168 0.24605168 0.66044282 1.0 0.26497873 0.26497873 0.67278457 1.0 0.28390579 0.28390579 0.68512633 1.0 0.30283284 0.30283284 0.69746808 1.0 0.32175989 0.32175989 0.70980984 1.0 0.34068694 0.34068694 0.72215159 1.0 0.35961400 0.35961400 0.73449335 1.0 0.37854105 0.37854105 0.74683510 1.0 0.39746810 0.39746810 0.75917686 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50651395 0.49348605 0.00000000 1.0 0.51302790 0.48697210 0.00000000 1.0 0.51954185 0.48045815 0.00000000 1.0 0.52605580 0.47394420 0.00000000 1.0 0.53256975 0.46743025 0.00000000 1.0 0.53908370 0.46091630 0.00000000 1.0 0.54559765 0.45440235 0.00000000 1.0 0.55211160 0.44788840 0.00000000 1.0 0.55862555 0.44137445 0.00000000 1.0 0.56513951 0.43486049 0.00000000 1.0 0.57165346 0.42834654 0.00000000 1.0 0.57816741 0.42183259 0.00000000 1.0 0.58468136 0.41531864 0.00000000 1.0 0.59119531 0.40880469 0.00000000 1.0 0.59770926 0.40229074 0.00000000 1.0 0.60422321 0.39577679 0.00000000 1.0 0.61073716 0.38926284 0.00000000 1.0 0.61725111 0.38274889 0.00000000 1.0 0.62376506 0.37623494 0.00000000 1.0 0.63027901 0.36972099 0.00000000 1.0 0.63679296 0.36320704 0.00000000 1.0 0.64330691 0.35669309 0.00000000 1.0 0.64982086 0.35017914 0.00000000 1.0 0.65633481 0.34366519 0.00000000 1.0 0.66284876 0.33715124 0.00000000 1.0 0.66936271 0.33063729 0.00000000 1.0 0.67587666 0.32412334 0.00000000 1.0 0.68239061 0.31760939 0.00000000 1.0 0.68890457 0.31109543 0.00000000 1.0 0.69541852 0.30458148 0.00000000 1.0 0.70193247 0.29806753 0.00000000 1.0 0.70844642 0.29155358 0.00000000 1.0 0.29155358 -0.29155358 0.00000000 1.0 0.28492737 -0.28492737 0.00000000 1.0 0.27830115 -0.27830115 0.00000000 1.0 0.27167493 -0.27167493 0.00000000 1.0 0.26504871 -0.26504871 0.00000000 1.0 0.25842249 -0.25842249 0.00000000 1.0 0.25179628 -0.25179628 0.00000000 1.0 0.24517006 -0.24517006 0.00000000 1.0 0.23854384 -0.23854384 0.00000000 1.0 0.23191762 -0.23191762 0.00000000 1.0 0.22529141 -0.22529141 0.00000000 1.0 0.21866519 -0.21866519 0.00000000 1.0 0.21203897 -0.21203897 0.00000000 1.0 0.20541275 -0.20541275 0.00000000 1.0 0.19878653 -0.19878653 0.00000000 1.0 0.19216032 -0.19216032 0.00000000 1.0 0.18553410 -0.18553410 0.00000000 1.0 0.17890788 -0.17890788 0.00000000 1.0 0.17228166 -0.17228166 0.00000000 1.0 0.16565545 -0.16565545 0.00000000 1.0 0.15902923 -0.15902923 0.00000000 1.0 0.15240301 -0.15240301 0.00000000 1.0 0.14577679 -0.14577679 0.00000000 1.0 0.13915057 -0.13915057 0.00000000 1.0 0.13252436 -0.13252436 0.00000000 1.0 0.12589814 -0.12589814 0.00000000 1.0 0.11927192 -0.11927192 0.00000000 1.0 0.11264570 -0.11264570 0.00000000 1.0 0.10601948 -0.10601948 0.00000000 1.0 0.09939327 -0.09939327 0.00000000 1.0 0.09276705 -0.09276705 0.00000000 1.0 0.08614083 -0.08614083 0.00000000 1.0 0.07951461 -0.07951461 0.00000000 1.0 0.07288840 -0.07288840 0.00000000 1.0 0.06626218 -0.06626218 0.00000000 1.0 0.05963596 -0.05963596 0.00000000 1.0 0.05300974 -0.05300974 0.00000000 1.0 0.04638352 -0.04638352 0.00000000 1.0 0.03975731 -0.03975731 0.00000000 1.0 0.03313109 -0.03313109 0.00000000 1.0 0.02650487 -0.02650487 0.00000000 1.0 0.01987865 -0.01987865 0.00000000 1.0 0.01325244 -0.01325244 0.00000000 1.0 0.00662622 -0.00662622 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.00000000 -0.00000000 1.0 0.02439024 0.00000000 -0.00000000 1.0 0.03658537 0.00000000 0.00000000 1.0 0.04878049 0.00000000 -0.00000000 1.0 0.06097561 0.00000000 0.00000000 1.0 0.07317073 0.00000000 0.00000000 1.0 0.08536585 0.00000000 0.00000000 1.0 0.09756098 0.00000000 -0.00000000 1.0 0.10975610 0.00000000 0.00000000 1.0 0.12195122 0.00000000 0.00000000 1.0 0.13414634 0.00000000 0.00000000 1.0 0.14634146 0.00000000 0.00000000 1.0 0.15853659 0.00000000 0.00000000 1.0 0.17073171 0.00000000 0.00000000 1.0 0.18292683 0.00000000 0.00000000 1.0 0.19512195 0.00000000 -0.00000000 1.0 0.20731707 0.00000000 0.00000000 1.0 0.21951220 0.00000000 0.00000000 1.0 0.23170732 0.00000000 0.00000000 1.0 0.24390244 0.00000000 0.00000000 1.0 0.25609756 0.00000000 0.00000000 1.0 0.26829268 0.00000000 0.00000000 1.0 0.28048780 0.00000000 0.00000000 1.0 0.29268293 0.00000000 0.00000000 1.0 0.30487805 0.00000000 0.00000000 1.0 0.31707317 0.00000000 0.00000000 1.0 0.32926829 0.00000000 0.00000000 1.0 0.34146341 0.00000000 0.00000000 1.0 0.35365854 0.00000000 0.00000000 1.0 0.36585366 0.00000000 0.00000000 1.0 0.37804878 0.00000000 0.00000000 1.0 0.39024390 0.00000000 -0.00000000 1.0 0.40243902 0.00000000 0.00000000 1.0 0.41463415 0.00000000 0.00000000 1.0 0.42682927 0.00000000 0.00000000 1.0 0.43902439 0.00000000 0.00000000 1.0 0.45121951 0.00000000 0.00000000 1.0 0.46341463 0.00000000 0.00000000 1.0 0.47560976 0.00000000 0.00000000 1.0 0.48780488 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.48837209 1.0 0.47674419 0.00000000 0.47674419 1.0 0.46511628 0.00000000 0.46511628 1.0 0.45348837 0.00000000 0.45348837 1.0 0.44186047 0.00000000 0.44186047 1.0 0.43023256 0.00000000 0.43023256 1.0 0.41860465 0.00000000 0.41860465 1.0 0.40697674 0.00000000 0.40697674 1.0 0.39534884 0.00000000 0.39534884 1.0 0.38372093 0.00000000 0.38372093 1.0 0.37209302 0.00000000 0.37209302 1.0 0.36046512 0.00000000 0.36046512 1.0 0.34883721 0.00000000 0.34883721 1.0 0.33720930 0.00000000 0.33720930 1.0 0.32558140 0.00000000 0.32558140 1.0 0.31395349 0.00000000 0.31395349 1.0 0.30232558 0.00000000 0.30232558 1.0 0.29069767 0.00000000 0.29069767 1.0 0.27906977 0.00000000 0.27906977 1.0 0.26744186 0.00000000 0.26744186 1.0 0.25581395 0.00000000 0.25581395 1.0 0.24418605 0.00000000 0.24418605 1.0 0.23255814 0.00000000 0.23255814 1.0 0.22093023 0.00000000 0.22093023 1.0 0.20930233 0.00000000 0.20930233 1.0 0.19767442 0.00000000 0.19767442 1.0 0.18604651 0.00000000 0.18604651 1.0 0.17441860 0.00000000 0.17441860 1.0 0.16279070 0.00000000 0.16279070 1.0 0.15116279 -0.00000000 0.15116279 1.0 0.13953488 0.00000000 0.13953488 1.0 0.12790698 0.00000000 0.12790698 1.0 0.11627907 0.00000000 0.11627907 1.0 0.10465116 0.00000000 0.10465116 1.0 0.09302326 0.00000000 0.09302326 1.0 0.08139535 0.00000000 0.08139535 1.0 0.06976744 0.00000000 0.06976744 1.0 0.05813953 0.00000000 0.05813953 1.0 0.04651163 -0.00000000 0.04651163 1.0 0.03488372 0.00000000 0.03488372 1.0 0.02325581 0.00000000 0.02325581 1.0 0.01162791 -0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0