! Pwscf input file created with ciftopw.py ! Compound: K3Co2F7 &control calculation = 'bands' prefix = 'K3Co2F7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.7239176836088781 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9309973121215973 celldm(5) = -0.9309973121215973 celldm(6) = 0.8619946242431944 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00909091 1.0 0.00000000 -0.00000000 0.01818182 1.0 0.00000000 0.00000000 0.02727273 1.0 0.00000000 -0.00000000 0.03636364 1.0 0.00000000 -0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.05454545 1.0 0.00000000 -0.00000000 0.06363636 1.0 0.00000000 -0.00000000 0.07272727 1.0 0.00000000 -0.00000000 0.08181818 1.0 0.00000000 -0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.10909091 1.0 0.00000000 0.00000000 0.11818182 1.0 0.00000000 -0.00000000 0.12727273 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 -0.00000000 0.14545455 1.0 0.00000000 -0.00000000 0.15454545 1.0 0.00000000 -0.00000000 0.16363636 1.0 0.00000000 -0.00000000 0.17272727 1.0 0.00000000 -0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.19090909 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.20909091 1.0 0.00000000 0.00000000 0.21818182 1.0 0.00000000 -0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.23636364 1.0 0.00000000 0.00000000 0.24545455 1.0 0.00000000 -0.00000000 0.25454545 1.0 0.00000000 -0.00000000 0.26363636 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.28181818 1.0 0.00000000 -0.00000000 0.29090909 1.0 0.00000000 -0.00000000 0.30000000 1.0 0.00000000 -0.00000000 0.30909091 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 -0.00000000 0.32727273 1.0 0.00000000 -0.00000000 0.33636364 1.0 0.00000000 -0.00000000 0.34545455 1.0 0.00000000 -0.00000000 0.35454545 1.0 0.00000000 -0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.37272727 1.0 0.00000000 0.00000000 0.38181818 1.0 0.00000000 0.00000000 0.39090909 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.41818182 1.0 0.00000000 0.00000000 0.42727273 1.0 0.00000000 0.00000000 0.43636364 1.0 0.00000000 0.00000000 0.44545455 1.0 0.00000000 -0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.46363636 1.0 0.00000000 0.00000000 0.47272727 1.0 0.00000000 0.00000000 0.48181818 1.0 0.00000000 0.00000000 0.49090909 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00617641 0.00617641 0.50000000 1.0 -0.01235283 0.01235283 0.50000000 1.0 -0.01852924 0.01852924 0.50000000 1.0 -0.01852924 0.01852924 0.50000000 1.0 -0.02486438 0.02486438 0.49366486 1.0 -0.03119952 0.03119952 0.48732972 1.0 -0.03753466 0.03753466 0.48099458 1.0 -0.04386981 0.04386981 0.47465943 1.0 -0.05020495 0.05020495 0.46832429 1.0 -0.05654009 0.05654009 0.46198915 1.0 -0.06287523 0.06287523 0.45565401 1.0 -0.06921037 0.06921037 0.44931887 1.0 -0.07554551 0.07554551 0.44298373 1.0 -0.08188066 0.08188066 0.43664858 1.0 -0.08821580 0.08821580 0.43031344 1.0 -0.09455094 0.09455094 0.42397830 1.0 -0.10088608 0.10088608 0.41764316 1.0 -0.10722122 0.10722122 0.41130802 1.0 -0.11355636 0.11355636 0.40497288 1.0 -0.11989150 0.11989150 0.39863773 1.0 -0.12622665 0.12622665 0.39230259 1.0 -0.13256179 0.13256179 0.38596745 1.0 -0.13889693 0.13889693 0.37963231 1.0 -0.14523207 0.14523207 0.37329717 1.0 -0.15156721 0.15156721 0.36696203 1.0 -0.15790235 0.15790235 0.36062689 1.0 -0.16423750 0.16423750 0.35429174 1.0 -0.17057264 0.17057264 0.34795660 1.0 -0.17690778 0.17690778 0.34162146 1.0 -0.18324292 0.18324292 0.33528632 1.0 -0.18957806 0.18957806 0.32895118 1.0 -0.19591320 0.19591320 0.32261604 1.0 -0.20224835 0.20224835 0.31628089 1.0 -0.20858349 0.20858349 0.30994575 1.0 -0.21491863 0.21491863 0.30361061 1.0 -0.22125377 0.22125377 0.29727547 1.0 -0.22758891 0.22758891 0.29094033 1.0 -0.23392405 0.23392405 0.28460519 1.0 -0.24025919 0.24025919 0.27827004 1.0 -0.24659434 0.24659434 0.27193490 1.0 -0.25292948 0.25292948 0.26559976 1.0 -0.25926462 0.25926462 0.25926462 1.0 -0.25926462 0.25926462 0.25926462 1.0 -0.25278300 0.25278300 0.25278300 1.0 -0.24630139 0.24630139 0.24630139 1.0 -0.23981977 0.23981977 0.23981977 1.0 -0.23333816 0.23333816 0.23333816 1.0 -0.22685654 0.22685654 0.22685654 1.0 -0.22037493 0.22037493 0.22037493 1.0 -0.21389331 0.21389331 0.21389331 1.0 -0.20741170 0.20741170 0.20741170 1.0 -0.20093008 0.20093008 0.20093008 1.0 -0.19444846 0.19444846 0.19444846 1.0 -0.18796685 0.18796685 0.18796685 1.0 -0.18148523 0.18148523 0.18148523 1.0 -0.17500362 0.17500362 0.17500362 1.0 -0.16852200 0.16852200 0.16852200 1.0 -0.16204039 0.16204039 0.16204039 1.0 -0.15555877 0.15555877 0.15555877 1.0 -0.14907716 0.14907716 0.14907716 1.0 -0.14259554 0.14259554 0.14259554 1.0 -0.13611393 0.13611393 0.13611393 1.0 -0.12963231 0.12963231 0.12963231 1.0 -0.12315069 0.12315069 0.12315069 1.0 -0.11666908 0.11666908 0.11666908 1.0 -0.11018746 0.11018746 0.11018746 1.0 -0.10370585 0.10370585 0.10370585 1.0 -0.09722423 0.09722423 0.09722423 1.0 -0.09074262 0.09074262 0.09074262 1.0 -0.08426100 0.08426100 0.08426100 1.0 -0.07777939 0.07777939 0.07777939 1.0 -0.07129777 0.07129777 0.07129777 1.0 -0.06481615 0.06481615 0.06481615 1.0 -0.05833454 0.05833454 0.05833454 1.0 -0.05185292 0.05185292 0.05185292 1.0 -0.04537131 0.04537131 0.04537131 1.0 -0.03888969 0.03888969 0.03888969 1.0 -0.03240808 0.03240808 0.03240808 1.0 -0.02592646 0.02592646 0.02592646 1.0 -0.01944485 0.01944485 0.01944485 1.0 -0.01296323 0.01296323 0.01296323 1.0 -0.00648162 0.00648162 0.00648162 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.03333333 0.03333333 -0.03333333 1.0 0.06666667 0.06666667 -0.06666667 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.13333333 0.13333333 -0.13333333 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.23333333 0.23333333 -0.23333333 1.0 0.26666667 0.26666667 -0.26666667 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.36666667 0.36666667 -0.36666667 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.43333333 0.43333333 -0.43333333 1.0 0.46666667 0.46666667 -0.46666667 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49366486 0.50633514 -0.49366486 1.0 0.48732972 0.51267028 -0.48732972 1.0 0.48099458 0.51900542 -0.48099458 1.0 0.47465943 0.52534057 -0.47465943 1.0 0.46832429 0.53167571 -0.46832429 1.0 0.46198915 0.53801085 -0.46198915 1.0 0.45565401 0.54434599 -0.45565401 1.0 0.44931887 0.55068113 -0.44931887 1.0 0.44298373 0.55701627 -0.44298373 1.0 0.43664858 0.56335142 -0.43664858 1.0 0.43031344 0.56968656 -0.43031344 1.0 0.42397830 0.57602170 -0.42397830 1.0 0.41764316 0.58235684 -0.41764316 1.0 0.41130802 0.58869198 -0.41130802 1.0 0.40497288 0.59502712 -0.40497288 1.0 0.39863773 0.60136227 -0.39863773 1.0 0.39230259 0.60769741 -0.39230259 1.0 0.38596745 0.61403255 -0.38596745 1.0 0.37963231 0.62036769 -0.37963231 1.0 0.37329717 0.62670283 -0.37329717 1.0 0.36696203 0.63303797 -0.36696203 1.0 0.36062689 0.63937311 -0.36062689 1.0 0.35429174 0.64570826 -0.35429174 1.0 0.34795660 0.65204340 -0.34795660 1.0 0.34162146 0.65837854 -0.34162146 1.0 0.33528632 0.66471368 -0.33528632 1.0 0.32895118 0.67104882 -0.32895118 1.0 0.32261604 0.67738396 -0.32261604 1.0 0.31628089 0.68371911 -0.31628089 1.0 0.30994575 0.69005425 -0.30994575 1.0 0.30361061 0.69638939 -0.30361061 1.0 0.29727547 0.70272453 -0.29727547 1.0 0.29094033 0.70905967 -0.29094033 1.0 0.28460519 0.71539481 -0.28460519 1.0 0.27827004 0.72172996 -0.27827004 1.0 0.27193490 0.72806510 -0.27193490 1.0 0.26559976 0.73440024 -0.26559976 1.0 0.25926462 0.74073538 -0.25926462 1.0 0.25926462 0.74073538 -0.25926462 1.0 0.22685654 0.71064346 -0.22685654 1.0 0.19444846 0.68055154 -0.19444846 1.0 0.16204039 0.65045961 -0.16204039 1.0 0.12963231 0.62036769 -0.12963231 1.0 0.09722423 0.59027577 -0.09722423 1.0 0.06481615 0.56018385 -0.06481615 1.0 0.03240808 0.53009192 -0.03240808 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00641026 0.49358974 0.00641026 1.0 0.01282051 0.48717949 0.01282051 1.0 0.01923077 0.48076923 0.01923077 1.0 0.02564103 0.47435897 0.02564103 1.0 0.03205128 0.46794872 0.03205128 1.0 0.03846154 0.46153846 0.03846154 1.0 0.04487179 0.45512821 0.04487179 1.0 0.05128205 0.44871795 0.05128205 1.0 0.05769231 0.44230769 0.05769231 1.0 0.06410256 0.43589744 0.06410256 1.0 0.07051282 0.42948718 0.07051282 1.0 0.07692308 0.42307692 0.07692308 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08974359 0.41025641 0.08974359 1.0 0.09615385 0.40384615 0.09615385 1.0 0.10256410 0.39743590 0.10256410 1.0 0.10897436 0.39102564 0.10897436 1.0 0.11538462 0.38461538 0.11538462 1.0 0.12179487 0.37820513 0.12179487 1.0 0.12820513 0.37179487 0.12820513 1.0 0.13461538 0.36538462 0.13461538 1.0 0.14102564 0.35897436 0.14102564 1.0 0.14743590 0.35256410 0.14743590 1.0 0.15384615 0.34615385 0.15384615 1.0 0.16025641 0.33974359 0.16025641 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17307692 0.32692308 0.17307692 1.0 0.17948718 0.32051282 0.17948718 1.0 0.18589744 0.31410256 0.18589744 1.0 0.19230769 0.30769231 0.19230769 1.0 0.19871795 0.30128205 0.19871795 1.0 0.20512821 0.29487179 0.20512821 1.0 0.21153846 0.28846154 0.21153846 1.0 0.21794872 0.28205128 0.21794872 1.0 0.22435897 0.27564103 0.22435897 1.0 0.23076923 0.26923077 0.23076923 1.0 0.23717949 0.26282051 0.23717949 1.0 0.24358974 0.25641026 0.24358974 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.28125000 0.28125000 0.21643385 1.0 0.31250000 0.31250000 0.18286769 1.0 0.34375000 0.34375000 0.14930154 1.0 0.37500000 0.37500000 0.11573538 1.0 0.40625000 0.40625000 0.08216923 1.0 0.43750000 0.43750000 0.04860307 1.0 0.46875000 0.46875000 0.01503692 1.0 0.50000000 0.50000000 -0.01852924 1.0 0.50000000 0.50000000 -0.01852924 1.0 0.50000000 0.50000000 -0.02761359 1.0 0.50000000 0.50000000 -0.03669795 1.0 0.50000000 0.50000000 -0.04578230 1.0 0.50000000 0.50000000 -0.05486666 1.0 0.50000000 0.50000000 -0.06395101 1.0 0.50000000 0.50000000 -0.07303536 1.0 0.50000000 0.50000000 -0.08211972 1.0 0.50000000 0.50000000 -0.09120407 1.0 0.50000000 0.50000000 -0.10028843 1.0 0.50000000 0.50000000 -0.10937278 1.0 0.50000000 0.50000000 -0.11845713 1.0 0.50000000 0.50000000 -0.12754149 1.0 0.50000000 0.50000000 -0.13662584 1.0 0.50000000 0.50000000 -0.14571019 1.0 0.50000000 0.50000000 -0.15479455 1.0 0.50000000 0.50000000 -0.16387890 1.0 0.50000000 0.50000000 -0.17296326 1.0 0.50000000 0.50000000 -0.18204761 1.0 0.50000000 0.50000000 -0.19113196 1.0 0.50000000 0.50000000 -0.20021632 1.0 0.50000000 0.50000000 -0.20930067 1.0 0.50000000 0.50000000 -0.21838503 1.0 0.50000000 0.50000000 -0.22746938 1.0 0.50000000 0.50000000 -0.23655373 1.0 0.50000000 0.50000000 -0.24563809 1.0 0.50000000 0.50000000 -0.25472244 1.0 0.50000000 0.50000000 -0.26380680 1.0 0.50000000 0.50000000 -0.27289115 1.0 0.50000000 0.50000000 -0.28197550 1.0 0.50000000 0.50000000 -0.29105986 1.0 0.50000000 0.50000000 -0.30014421 1.0 0.50000000 0.50000000 -0.30922857 1.0 0.50000000 0.50000000 -0.31831292 1.0 0.50000000 0.50000000 -0.32739727 1.0 0.50000000 0.50000000 -0.33648163 1.0 0.50000000 0.50000000 -0.34556598 1.0 0.50000000 0.50000000 -0.35465034 1.0 0.50000000 0.50000000 -0.36373469 1.0 0.50000000 0.50000000 -0.37281904 1.0 0.50000000 0.50000000 -0.38190340 1.0 0.50000000 0.50000000 -0.39098775 1.0 0.50000000 0.50000000 -0.40007211 1.0 0.50000000 0.50000000 -0.40915646 1.0 0.50000000 0.50000000 -0.41824081 1.0 0.50000000 0.50000000 -0.42732517 1.0 0.50000000 0.50000000 -0.43640952 1.0 0.50000000 0.50000000 -0.44549388 1.0 0.50000000 0.50000000 -0.45457823 1.0 0.50000000 0.50000000 -0.46366258 1.0 0.50000000 0.50000000 -0.47274694 1.0 0.50000000 0.50000000 -0.48183129 1.0 0.50000000 0.50000000 -0.49091565 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