! Pwscf input file created with pymatgen.py ! Compound: K4CO4 &control calculation = 'bands' prefix = 'K4CO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7827523971150949 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.0008482299147531 celldm(5) = 0.0008482299147531 celldm(6) = 0.0008482299147531 nat = 9 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 256 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.12903226 0.00000000 0.00000000 1.0 0.14516129 0.00000000 0.00000000 1.0 0.16129032 0.00000000 0.00000000 1.0 0.17741935 -0.00000000 0.00000000 1.0 0.19354839 0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.22580645 0.00000000 0.00000000 1.0 0.24193548 -0.00000000 -0.00000000 1.0 0.25806452 0.00000000 0.00000000 1.0 0.27419355 0.00000000 -0.00000000 1.0 0.29032258 0.00000000 0.00000000 1.0 0.30645161 -0.00000000 0.00000000 1.0 0.32258065 0.00000000 0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 -0.00000000 0.00000000 1.0 0.37096774 -0.00000000 0.00000000 1.0 0.38709677 0.00000000 0.00000000 1.0 0.40322581 -0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.43548387 -0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.46774194 0.00000000 -0.00000000 1.0 0.48387097 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.01160821 -0.01160821 1.0 0.50000000 0.02321643 -0.02321643 1.0 0.50000000 0.03482464 -0.03482464 1.0 0.50000000 0.04643286 -0.04643286 1.0 0.50000000 0.05804107 -0.05804107 1.0 0.50000000 0.06964928 -0.06964928 1.0 0.50000000 0.08125750 -0.08125750 1.0 0.50000000 0.09286571 -0.09286571 1.0 0.50000000 0.10447393 -0.10447393 1.0 0.50000000 0.11608214 -0.11608214 1.0 0.50000000 0.12769036 -0.12769036 1.0 0.50000000 0.13929857 -0.13929857 1.0 0.50000000 0.15090678 -0.15090678 1.0 0.50000000 0.16251500 -0.16251500 1.0 0.50000000 0.17412321 -0.17412321 1.0 0.50000000 0.18573143 -0.18573143 1.0 0.50000000 0.19733964 -0.19733964 1.0 0.50000000 0.20894785 -0.20894785 1.0 0.50000000 0.22055607 -0.22055607 1.0 0.50000000 0.23216428 -0.23216428 1.0 0.50000000 0.24377250 -0.24377250 1.0 0.50000000 0.25538071 -0.25538071 1.0 0.50000000 0.26698892 -0.26698892 1.0 0.50000000 0.27859714 -0.27859714 1.0 0.50000000 0.29020535 -0.29020535 1.0 0.50000000 0.30181357 -0.30181357 1.0 0.50000000 0.31342178 -0.31342178 1.0 0.50000000 0.32503000 -0.32503000 1.0 0.50000000 0.33663821 -0.33663821 1.0 0.50000000 0.34824642 -0.34824642 1.0 0.50000000 0.35985464 -0.35985464 1.0 0.50000000 0.37146285 -0.37146285 1.0 0.50000000 0.38307107 -0.38307107 1.0 0.50000000 0.39467928 -0.39467928 1.0 0.50000000 0.40628749 -0.40628749 1.0 0.50000000 0.41789571 -0.41789571 1.0 0.50000000 0.42950392 -0.42950392 1.0 0.50000000 0.44111214 -0.44111214 1.0 0.50000000 0.45272035 -0.45272035 1.0 0.50000000 0.46432856 -0.46432856 1.0 0.50000000 0.47593678 -0.47593678 1.0 0.50000000 0.48754499 -0.48754499 1.0 0.50000000 0.49915321 -0.49915321 1.0 0.50084679 0.50000000 0.49915321 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49056604 0.49056604 0.49056604 1.0 0.48113208 0.48113208 0.48113208 1.0 0.47169811 0.47169811 0.47169811 1.0 0.46226415 0.46226415 0.46226415 1.0 0.45283019 0.45283019 0.45283019 1.0 0.44339623 0.44339623 0.44339623 1.0 0.43396226 0.43396226 0.43396226 1.0 0.42452830 0.42452830 0.42452830 1.0 0.41509434 0.41509434 0.41509434 1.0 0.40566038 0.40566038 0.40566038 1.0 0.39622642 0.39622642 0.39622642 1.0 0.38679245 0.38679245 0.38679245 1.0 0.37735849 0.37735849 0.37735849 1.0 0.36792453 0.36792453 0.36792453 1.0 0.35849057 0.35849057 0.35849057 1.0 0.34905660 0.34905660 0.34905660 1.0 0.33962264 0.33962264 0.33962264 1.0 0.33018868 0.33018868 0.33018868 1.0 0.32075472 0.32075472 0.32075472 1.0 0.31132075 0.31132075 0.31132075 1.0 0.30188679 0.30188679 0.30188679 1.0 0.29245283 0.29245283 0.29245283 1.0 0.28301887 0.28301887 0.28301887 1.0 0.27358491 0.27358491 0.27358491 1.0 0.26415094 0.26415094 0.26415094 1.0 0.25471698 0.25471698 0.25471698 1.0 0.24528302 0.24528302 0.24528302 1.0 0.23584906 0.23584906 0.23584906 1.0 0.22641509 0.22641509 0.22641509 1.0 0.21698113 0.21698113 0.21698113 1.0 0.20754717 0.20754717 0.20754717 1.0 0.19811321 0.19811321 0.19811321 1.0 0.18867925 0.18867925 0.18867925 1.0 0.17924528 0.17924528 0.17924528 1.0 0.16981132 0.16981132 0.16981132 1.0 0.16037736 0.16037736 0.16037736 1.0 0.15094340 0.15094340 0.15094340 1.0 0.14150943 0.14150943 0.14150943 1.0 0.13207547 0.13207547 0.13207547 1.0 0.12264151 0.12264151 0.12264151 1.0 0.11320755 0.11320755 0.11320755 1.0 0.10377358 0.10377358 0.10377358 1.0 0.09433962 0.09433962 0.09433962 1.0 0.08490566 0.08490566 0.08490566 1.0 0.07547170 0.07547170 0.07547170 1.0 0.06603774 0.06603774 0.06603774 1.0 0.05660377 0.05660377 0.05660377 1.0 0.04716981 0.04716981 0.04716981 1.0 0.03773585 0.03773585 0.03773585 1.0 0.02830189 0.02830189 0.02830189 1.0 0.01886792 0.01886792 0.01886792 1.0 0.00943396 0.00943396 0.00943396 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01161806 0.00000000 -0.01161806 1.0 0.02323612 0.00000000 -0.02323612 1.0 0.03485418 -0.00000000 -0.03485418 1.0 0.04647224 0.00000000 -0.04647224 1.0 0.05809030 0.00000000 -0.05809030 1.0 0.06970836 -0.00000000 -0.06970836 1.0 0.08132642 -0.00000000 -0.08132642 1.0 0.09294448 0.00000000 -0.09294448 1.0 0.10456254 -0.00000000 -0.10456254 1.0 0.11618061 0.00000000 -0.11618061 1.0 0.12779867 -0.00000000 -0.12779867 1.0 0.13941673 -0.00000000 -0.13941673 1.0 0.15103479 -0.00000000 -0.15103479 1.0 0.16265285 -0.00000000 -0.16265285 1.0 0.17427091 0.00000000 -0.17427091 1.0 0.18588897 0.00000000 -0.18588897 1.0 0.19750703 0.00000000 -0.19750703 1.0 0.20912509 -0.00000000 -0.20912509 1.0 0.22074315 -0.00000000 -0.22074315 1.0 0.23236121 0.00000000 -0.23236121 1.0 0.24397927 0.00000000 -0.24397927 1.0 0.25559733 -0.00000000 -0.25559733 1.0 0.26721539 0.00000000 -0.26721539 1.0 0.27883345 -0.00000000 -0.27883345 1.0 0.29045151 -0.00000000 -0.29045151 1.0 0.30206957 -0.00000000 -0.30206957 1.0 0.31368763 0.00000000 -0.31368763 1.0 0.32530570 -0.00000000 -0.32530570 1.0 0.33692376 0.00000000 -0.33692376 1.0 0.34854182 0.00000000 -0.34854182 1.0 0.36015988 -0.00000000 -0.36015988 1.0 0.37177794 0.00000000 -0.37177794 1.0 0.38339600 -0.00000000 -0.38339600 1.0 0.39501406 0.00000000 -0.39501406 1.0 0.40663212 -0.00000000 -0.40663212 1.0 0.41825018 -0.00000000 -0.41825018 1.0 0.42986824 0.00000000 -0.42986824 1.0 0.44148630 -0.00000000 -0.44148630 1.0 0.45310436 -0.00000000 -0.45310436 1.0 0.46472242 0.00000000 -0.46472242 1.0 0.47634048 -0.00000000 -0.47634048 1.0 0.48795854 0.00000000 -0.48795854 1.0 0.49957660 -0.00000000 -0.49957660 1.0 0.50042340 0.49957660 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50001366 0.50001366 0.01610172 1.0 0.50002732 0.50002732 0.03220343 1.0 0.50004097 0.50004097 0.04830515 1.0 0.50005463 0.50005463 0.06440687 1.0 0.50006829 0.50006829 0.08050858 1.0 0.50008195 0.50008195 0.09661030 1.0 0.50009561 0.50009561 0.11271201 1.0 0.50010926 0.50010926 0.12881373 1.0 0.50012292 0.50012292 0.14491545 1.0 0.50013658 0.50013658 0.16101716 1.0 0.50015024 0.50015024 0.17711888 1.0 0.50016390 0.50016390 0.19322060 1.0 0.50017755 0.50017755 0.20932231 1.0 0.50019121 0.50019121 0.22542403 1.0 0.50020487 0.50020487 0.24152575 1.0 0.50021853 0.50021853 0.25762746 1.0 0.50023219 0.50023219 0.27372918 1.0 0.50024584 0.50024584 0.28983089 1.0 0.50025950 0.50025950 0.30593261 1.0 0.50027316 0.50027316 0.32203433 1.0 0.50028682 0.50028682 0.33813604 1.0 0.50030048 0.50030048 0.35423776 1.0 0.50031413 0.50031413 0.37033948 1.0 0.50032779 0.50032779 0.38644119 1.0 0.50034145 0.50034145 0.40254291 1.0 0.50035511 0.50035511 0.41864462 1.0 0.50036876 0.50036876 0.43474634 1.0 0.50038242 0.50038242 0.45084806 1.0 0.50039608 0.50039608 0.46694977 1.0 0.50040974 0.50040974 0.48305149 1.0 0.50042340 0.50042340 0.49915321 1.0 0.50042340 0.50042340 0.49915321 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50001969 0.01161806 0.01161806 1.0 0.50003939 0.02323612 0.02323612 1.0 0.50005908 0.03485418 0.03485418 1.0 0.50007877 0.04647224 0.04647224 1.0 0.50009846 0.05809030 0.05809030 1.0 0.50011816 0.06970836 0.06970836 1.0 0.50013785 0.08132642 0.08132642 1.0 0.50015754 0.09294448 0.09294448 1.0 0.50017724 0.10456254 0.10456254 1.0 0.50019693 0.11618061 0.11618061 1.0 0.50021662 0.12779867 0.12779867 1.0 0.50023631 0.13941673 0.13941673 1.0 0.50025601 0.15103479 0.15103479 1.0 0.50027570 0.16265285 0.16265285 1.0 0.50029539 0.17427091 0.17427091 1.0 0.50031509 0.18588897 0.18588897 1.0 0.50033478 0.19750703 0.19750703 1.0 0.50035447 0.20912509 0.20912509 1.0 0.50037416 0.22074315 0.22074315 1.0 0.50039386 0.23236121 0.23236121 1.0 0.50041355 0.24397927 0.24397927 1.0 0.50043324 0.25559733 0.25559733 1.0 0.50045294 0.26721539 0.26721539 1.0 0.50047263 0.27883345 0.27883345 1.0 0.50049232 0.29045151 0.29045151 1.0 0.50051201 0.30206957 0.30206957 1.0 0.50053171 0.31368763 0.31368763 1.0 0.50055140 0.32530570 0.32530570 1.0 0.50057109 0.33692376 0.33692376 1.0 0.50059079 0.34854182 0.34854182 1.0 0.50061048 0.36015988 0.36015988 1.0 0.50063017 0.37177794 0.37177794 1.0 0.50064986 0.38339600 0.38339600 1.0 0.50066956 0.39501406 0.39501406 1.0 0.50068925 0.40663212 0.40663212 1.0 0.50070894 0.41825018 0.41825018 1.0 0.50072864 0.42986824 0.42986824 1.0 0.50074833 0.44148630 0.44148630 1.0 0.50076802 0.45310436 0.45310436 1.0 0.50078771 0.46472242 0.46472242 1.0 0.50080741 0.47634048 0.47634048 1.0 0.50082710 0.48795854 0.48795854 1.0 0.50084679 0.49957660 0.49957660 1.0