! Pwscf input file created with ciftopw.py ! Compound: Ba3In2Cl2O5 &control calculation = 'bands' prefix = 'Ba3In2Cl2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.2250091487911412 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9454077273318751 celldm(5) = -0.9454077273318751 celldm(6) = 0.8908154546637497 nat = 12 ntyp = 4 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00943396 1.0 -0.00000000 0.00000000 0.01886792 1.0 -0.00000000 0.00000000 0.02830189 1.0 -0.00000000 0.00000000 0.03773585 1.0 -0.00000000 0.00000000 0.04716981 1.0 -0.00000000 0.00000000 0.05660377 1.0 -0.00000000 0.00000000 0.06603774 1.0 -0.00000000 0.00000000 0.07547170 1.0 -0.00000000 0.00000000 0.08490566 1.0 -0.00000000 0.00000000 0.09433962 1.0 -0.00000000 0.00000000 0.10377358 1.0 -0.00000000 0.00000000 0.11320755 1.0 -0.00000000 0.00000000 0.12264151 1.0 -0.00000000 0.00000000 0.13207547 1.0 -0.00000000 0.00000000 0.14150943 1.0 -0.00000000 0.00000000 0.15094340 1.0 0.00000000 0.00000000 0.16037736 1.0 -0.00000000 0.00000000 0.16981132 1.0 -0.00000000 0.00000000 0.17924528 1.0 -0.00000000 0.00000000 0.18867925 1.0 -0.00000000 0.00000000 0.19811321 1.0 -0.00000000 0.00000000 0.20754717 1.0 -0.00000000 0.00000000 0.21698113 1.0 -0.00000000 0.00000000 0.22641509 1.0 -0.00000000 0.00000000 0.23584906 1.0 -0.00000000 0.00000000 0.24528302 1.0 -0.00000000 0.00000000 0.25471698 1.0 -0.00000000 0.00000000 0.26415094 1.0 -0.00000000 0.00000000 0.27358491 1.0 -0.00000000 0.00000000 0.28301887 1.0 -0.00000000 0.00000000 0.29245283 1.0 -0.00000000 0.00000000 0.30188679 1.0 0.00000000 0.00000000 0.31132075 1.0 0.00000000 0.00000000 0.32075472 1.0 0.00000000 0.00000000 0.33018868 1.0 -0.00000000 0.00000000 0.33962264 1.0 -0.00000000 0.00000000 0.34905660 1.0 -0.00000000 0.00000000 0.35849057 1.0 -0.00000000 0.00000000 0.36792453 1.0 -0.00000000 0.00000000 0.37735849 1.0 -0.00000000 0.00000000 0.38679245 1.0 -0.00000000 0.00000000 0.39622642 1.0 -0.00000000 0.00000000 0.40566038 1.0 -0.00000000 0.00000000 0.41509434 1.0 -0.00000000 0.00000000 0.42452830 1.0 -0.00000000 0.00000000 0.43396226 1.0 -0.00000000 0.00000000 0.44339623 1.0 -0.00000000 0.00000000 0.45283019 1.0 -0.00000000 0.00000000 0.46226415 1.0 -0.00000000 0.00000000 0.47169811 1.0 -0.00000000 0.00000000 0.48113208 1.0 -0.00000000 0.00000000 0.49056604 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00721809 0.00721809 0.50000000 1.0 -0.01443617 0.01443617 0.50000000 1.0 -0.01443617 0.01443617 0.50000000 1.0 -0.02099784 0.02099784 0.49343833 1.0 -0.02755952 0.02755952 0.48687665 1.0 -0.03412119 0.03412119 0.48031498 1.0 -0.04068287 0.04068287 0.47375331 1.0 -0.04724454 0.04724454 0.46719163 1.0 -0.05380621 0.05380621 0.46062996 1.0 -0.06036789 0.06036789 0.45406829 1.0 -0.06692956 0.06692956 0.44750661 1.0 -0.07349123 0.07349123 0.44094494 1.0 -0.08005291 0.08005291 0.43438327 1.0 -0.08661458 0.08661458 0.42782159 1.0 -0.09317625 0.09317625 0.42125992 1.0 -0.09973793 0.09973793 0.41469825 1.0 -0.10629960 0.10629960 0.40813657 1.0 -0.11286127 0.11286127 0.40157490 1.0 -0.11942295 0.11942295 0.39501323 1.0 -0.12598462 0.12598462 0.38845155 1.0 -0.13254629 0.13254629 0.38188988 1.0 -0.13910797 0.13910797 0.37532821 1.0 -0.14566964 0.14566964 0.36876653 1.0 -0.15223131 0.15223131 0.36220486 1.0 -0.15879299 0.15879299 0.35564319 1.0 -0.16535466 0.16535466 0.34908151 1.0 -0.17191633 0.17191633 0.34251984 1.0 -0.17847801 0.17847801 0.33595817 1.0 -0.18503968 0.18503968 0.32939649 1.0 -0.19160135 0.19160135 0.32283482 1.0 -0.19816303 0.19816303 0.31627315 1.0 -0.20472470 0.20472470 0.30971147 1.0 -0.21128637 0.21128637 0.30314980 1.0 -0.21784805 0.21784805 0.29658813 1.0 -0.22440972 0.22440972 0.29002645 1.0 -0.23097139 0.23097139 0.28346478 1.0 -0.23753307 0.23753307 0.27690311 1.0 -0.24409474 0.24409474 0.27034143 1.0 -0.25065641 0.25065641 0.26377976 1.0 -0.25721809 0.25721809 0.25721809 1.0 -0.25721809 0.25721809 0.25721809 1.0 -0.25062275 0.25062275 0.25062275 1.0 -0.24402741 0.24402741 0.24402741 1.0 -0.23743208 0.23743208 0.23743208 1.0 -0.23083674 0.23083674 0.23083674 1.0 -0.22424141 0.22424141 0.22424141 1.0 -0.21764607 0.21764607 0.21764607 1.0 -0.21105074 0.21105074 0.21105074 1.0 -0.20445540 0.20445540 0.20445540 1.0 -0.19786007 0.19786007 0.19786007 1.0 -0.19126473 0.19126473 0.19126473 1.0 -0.18466939 0.18466939 0.18466939 1.0 -0.17807406 0.17807406 0.17807406 1.0 -0.17147872 0.17147872 0.17147872 1.0 -0.16488339 0.16488339 0.16488339 1.0 -0.15828805 0.15828805 0.15828805 1.0 -0.15169272 0.15169272 0.15169272 1.0 -0.14509738 0.14509738 0.14509738 1.0 -0.13850205 0.13850205 0.13850205 1.0 -0.13190671 0.13190671 0.13190671 1.0 -0.12531138 0.12531138 0.12531138 1.0 -0.11871604 0.11871604 0.11871604 1.0 -0.11212070 0.11212070 0.11212070 1.0 -0.10552537 0.10552537 0.10552537 1.0 -0.09893003 0.09893003 0.09893003 1.0 -0.09233470 0.09233470 0.09233470 1.0 -0.08573936 0.08573936 0.08573936 1.0 -0.07914403 0.07914403 0.07914403 1.0 -0.07254869 0.07254869 0.07254869 1.0 -0.06595336 0.06595336 0.06595336 1.0 -0.05935802 0.05935802 0.05935802 1.0 -0.05276268 0.05276268 0.05276268 1.0 -0.04616735 0.04616735 0.04616735 1.0 -0.03957201 0.03957201 0.03957201 1.0 -0.03297668 0.03297668 0.03297668 1.0 -0.02638134 0.02638134 0.02638134 1.0 -0.01978601 0.01978601 0.01978601 1.0 -0.01319067 0.01319067 0.01319067 1.0 -0.00659534 0.00659534 0.00659534 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.03846154 0.03846154 -0.03846154 1.0 0.07692308 0.07692308 -0.07692308 1.0 0.11538462 0.11538462 -0.11538462 1.0 0.15384615 0.15384615 -0.15384615 1.0 0.19230769 0.19230769 -0.19230769 1.0 0.23076923 0.23076923 -0.23076923 1.0 0.26923077 0.26923077 -0.26923077 1.0 0.30769231 0.30769231 -0.30769231 1.0 0.34615385 0.34615385 -0.34615385 1.0 0.38461538 0.38461538 -0.38461538 1.0 0.42307692 0.42307692 -0.42307692 1.0 0.46153846 0.46153846 -0.46153846 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49343833 0.50656167 -0.49343833 1.0 0.48687665 0.51312335 -0.48687665 1.0 0.48031498 0.51968502 -0.48031498 1.0 0.47375331 0.52624669 -0.47375331 1.0 0.46719163 0.53280837 -0.46719163 1.0 0.46062996 0.53937004 -0.46062996 1.0 0.45406829 0.54593171 -0.45406829 1.0 0.44750661 0.55249339 -0.44750661 1.0 0.44094494 0.55905506 -0.44094494 1.0 0.43438327 0.56561673 -0.43438327 1.0 0.42782159 0.57217841 -0.42782159 1.0 0.42125992 0.57874008 -0.42125992 1.0 0.41469825 0.58530175 -0.41469825 1.0 0.40813657 0.59186343 -0.40813657 1.0 0.40157490 0.59842510 -0.40157490 1.0 0.39501323 0.60498677 -0.39501323 1.0 0.38845155 0.61154845 -0.38845155 1.0 0.38188988 0.61811012 -0.38188988 1.0 0.37532821 0.62467179 -0.37532821 1.0 0.36876653 0.63123347 -0.36876653 1.0 0.36220486 0.63779514 -0.36220486 1.0 0.35564319 0.64435681 -0.35564319 1.0 0.34908151 0.65091849 -0.34908151 1.0 0.34251984 0.65748016 -0.34251984 1.0 0.33595817 0.66404183 -0.33595817 1.0 0.32939649 0.67060351 -0.32939649 1.0 0.32283482 0.67716518 -0.32283482 1.0 0.31627315 0.68372685 -0.31627315 1.0 0.30971147 0.69028853 -0.30971147 1.0 0.30314980 0.69685020 -0.30314980 1.0 0.29658813 0.70341187 -0.29658813 1.0 0.29002645 0.70997355 -0.29002645 1.0 0.28346478 0.71653522 -0.28346478 1.0 0.27690311 0.72309689 -0.27690311 1.0 0.27034143 0.72965857 -0.27034143 1.0 0.26377976 0.73622024 -0.26377976 1.0 0.25721809 0.74278191 -0.25721809 1.0 0.25721809 0.74278191 -0.25721809 1.0 0.22047264 0.70809878 -0.22047264 1.0 0.18372720 0.67341565 -0.18372720 1.0 0.14698176 0.63873252 -0.14698176 1.0 0.11023632 0.60404939 -0.11023632 1.0 0.07349088 0.56936626 -0.07349088 1.0 0.03674544 0.53468313 -0.03674544 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00657895 0.49342105 0.00657895 1.0 0.01315789 0.48684211 0.01315789 1.0 0.01973684 0.48026316 0.01973684 1.0 0.02631579 0.47368421 0.02631579 1.0 0.03289474 0.46710526 0.03289474 1.0 0.03947368 0.46052632 0.03947368 1.0 0.04605263 0.45394737 0.04605263 1.0 0.05263158 0.44736842 0.05263158 1.0 0.05921053 0.44078947 0.05921053 1.0 0.06578947 0.43421053 0.06578947 1.0 0.07236842 0.42763158 0.07236842 1.0 0.07894737 0.42105263 0.07894737 1.0 0.08552632 0.41447368 0.08552632 1.0 0.09210526 0.40789474 0.09210526 1.0 0.09868421 0.40131579 0.09868421 1.0 0.10526316 0.39473684 0.10526316 1.0 0.11184211 0.38815789 0.11184211 1.0 0.11842105 0.38157895 0.11842105 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13157895 0.36842105 0.13157895 1.0 0.13815789 0.36184211 0.13815789 1.0 0.14473684 0.35526316 0.14473684 1.0 0.15131579 0.34868421 0.15131579 1.0 0.15789474 0.34210526 0.15789474 1.0 0.16447368 0.33552632 0.16447368 1.0 0.17105263 0.32894737 0.17105263 1.0 0.17763158 0.32236842 0.17763158 1.0 0.18421053 0.31578947 0.18421053 1.0 0.19078947 0.30921053 0.19078947 1.0 0.19736842 0.30263158 0.19736842 1.0 0.20394737 0.29605263 0.20394737 1.0 0.21052632 0.28947368 0.21052632 1.0 0.21710526 0.28289474 0.21710526 1.0 0.22368421 0.27631579 0.22368421 1.0 0.23026316 0.26973684 0.23026316 1.0 0.23684211 0.26315789 0.23684211 1.0 0.24342105 0.25657895 0.24342105 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.28571429 0.28571429 0.21222340 1.0 0.32142857 0.32142857 0.17444681 1.0 0.35714286 0.35714286 0.13667021 1.0 0.39285714 0.39285714 0.09889362 1.0 0.42857143 0.42857143 0.06111702 1.0 0.46428571 0.46428571 0.02334042 1.0 0.50000000 0.50000000 -0.01443617 1.0 0.50000000 0.50000000 -0.01443617 1.0 0.50000000 0.50000000 -0.02395703 1.0 0.50000000 0.50000000 -0.03347789 1.0 0.50000000 0.50000000 -0.04299875 1.0 0.50000000 0.50000000 -0.05251961 1.0 0.50000000 0.50000000 -0.06204047 1.0 0.50000000 0.50000000 -0.07156133 1.0 0.50000000 0.50000000 -0.08108219 1.0 0.50000000 0.50000000 -0.09060305 1.0 0.50000000 0.50000000 -0.10012391 1.0 0.50000000 0.50000000 -0.10964477 1.0 0.50000000 0.50000000 -0.11916562 1.0 0.50000000 0.50000000 -0.12868648 1.0 0.50000000 0.50000000 -0.13820734 1.0 0.50000000 0.50000000 -0.14772820 1.0 0.50000000 0.50000000 -0.15724906 1.0 0.50000000 0.50000000 -0.16676992 1.0 0.50000000 0.50000000 -0.17629078 1.0 0.50000000 0.50000000 -0.18581164 1.0 0.50000000 0.50000000 -0.19533250 1.0 0.50000000 0.50000000 -0.20485336 1.0 0.50000000 0.50000000 -0.21437422 1.0 0.50000000 0.50000000 -0.22389508 1.0 0.50000000 0.50000000 -0.23341594 1.0 0.50000000 0.50000000 -0.24293680 1.0 0.50000000 0.50000000 -0.25245766 1.0 0.50000000 0.50000000 -0.26197852 1.0 0.50000000 0.50000000 -0.27149937 1.0 0.50000000 0.50000000 -0.28102023 1.0 0.50000000 0.50000000 -0.29054109 1.0 0.50000000 0.50000000 -0.30006195 1.0 0.50000000 0.50000000 -0.30958281 1.0 0.50000000 0.50000000 -0.31910367 1.0 0.50000000 0.50000000 -0.32862453 1.0 0.50000000 0.50000000 -0.33814539 1.0 0.50000000 0.50000000 -0.34766625 1.0 0.50000000 0.50000000 -0.35718711 1.0 0.50000000 0.50000000 -0.36670797 1.0 0.50000000 0.50000000 -0.37622883 1.0 0.50000000 0.50000000 -0.38574969 1.0 0.50000000 0.50000000 -0.39527055 1.0 0.50000000 0.50000000 -0.40479141 1.0 0.50000000 0.50000000 -0.41431227 1.0 0.50000000 0.50000000 -0.42383312 1.0 0.50000000 0.50000000 -0.43335398 1.0 0.50000000 0.50000000 -0.44287484 1.0 0.50000000 0.50000000 -0.45239570 1.0 0.50000000 0.50000000 -0.46191656 1.0 0.50000000 0.50000000 -0.47143742 1.0 0.50000000 0.50000000 -0.48095828 1.0 0.50000000 0.50000000 -0.49047914 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.03571429 0.03571429 0.46428571 1.0 0.07142857 0.07142857 0.42857143 1.0 0.10714286 0.10714286 0.39285714 1.0 0.14285714 0.14285714 0.35714286 1.0 0.17857143 0.17857143 0.32142857 1.0 0.21428571 0.21428571 0.28571429 1.0 0.25000000 0.25000000 0.25000000 1.0