! Pwscf input file created with ciftopw.py ! Compound: Ba2ZnF6 &control calculation = 'bands' prefix = 'Ba2ZnF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3141820340405026 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8871720735082264 celldm(5) = -0.8871720735082264 celldm(6) = 0.7743441470164527 nat = 9 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 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 -0.00794857 0.00794857 0.50000000 1.0 -0.01589713 0.01589713 0.50000000 1.0 -0.02384570 0.02384570 0.50000000 1.0 -0.03179426 0.03179426 0.50000000 1.0 -0.03179426 0.03179426 0.50000000 1.0 -0.03829712 0.03829712 0.49349714 1.0 -0.04479998 0.04479998 0.48699429 1.0 -0.05130283 0.05130283 0.48049143 1.0 -0.05780569 0.05780569 0.47398857 1.0 -0.06430855 0.06430855 0.46748571 1.0 -0.07081141 0.07081141 0.46098286 1.0 -0.07731426 0.07731426 0.45448000 1.0 -0.08381712 0.08381712 0.44797714 1.0 -0.09031998 0.09031998 0.44147428 1.0 -0.09682284 0.09682284 0.43497143 1.0 -0.10332569 0.10332569 0.42846857 1.0 -0.10982855 0.10982855 0.42196571 1.0 -0.11633141 0.11633141 0.41546285 1.0 -0.12283427 0.12283427 0.40896000 1.0 -0.12933712 0.12933712 0.40245714 1.0 -0.13583998 0.13583998 0.39595428 1.0 -0.14234284 0.14234284 0.38945142 1.0 -0.14884570 0.14884570 0.38294857 1.0 -0.15534855 0.15534855 0.37644571 1.0 -0.16185141 0.16185141 0.36994285 1.0 -0.16835427 0.16835427 0.36343999 1.0 -0.17485713 0.17485713 0.35693714 1.0 -0.18135998 0.18135998 0.35043428 1.0 -0.18786284 0.18786284 0.34393142 1.0 -0.19436570 0.19436570 0.33742856 1.0 -0.20086856 0.20086856 0.33092571 1.0 -0.20737141 0.20737141 0.32442285 1.0 -0.21387427 0.21387427 0.31791999 1.0 -0.22037713 0.22037713 0.31141713 1.0 -0.22687999 0.22687999 0.30491428 1.0 -0.23338284 0.23338284 0.29841142 1.0 -0.23988570 0.23988570 0.29190856 1.0 -0.24638856 0.24638856 0.28540570 1.0 -0.25289142 0.25289142 0.27890285 1.0 -0.25939427 0.25939427 0.27239999 1.0 -0.26589713 0.26589713 0.26589713 1.0 -0.26589713 0.26589713 0.26589713 1.0 -0.25941184 0.25941184 0.25941184 1.0 -0.25292654 0.25292654 0.25292654 1.0 -0.24644124 0.24644124 0.24644124 1.0 -0.23995595 0.23995595 0.23995595 1.0 -0.23347065 0.23347065 0.23347065 1.0 -0.22698536 0.22698536 0.22698536 1.0 -0.22050006 0.22050006 0.22050006 1.0 -0.21401476 0.21401476 0.21401476 1.0 -0.20752947 0.20752947 0.20752947 1.0 -0.20104417 0.20104417 0.20104417 1.0 -0.19455888 0.19455888 0.19455888 1.0 -0.18807358 0.18807358 0.18807358 1.0 -0.18158828 0.18158828 0.18158828 1.0 -0.17510299 0.17510299 0.17510299 1.0 -0.16861769 0.16861769 0.16861769 1.0 -0.16213240 0.16213240 0.16213240 1.0 -0.15564710 0.15564710 0.15564710 1.0 -0.14916181 0.14916181 0.14916181 1.0 -0.14267651 0.14267651 0.14267651 1.0 -0.13619121 0.13619121 0.13619121 1.0 -0.12970592 0.12970592 0.12970592 1.0 -0.12322062 0.12322062 0.12322062 1.0 -0.11673533 0.11673533 0.11673533 1.0 -0.11025003 0.11025003 0.11025003 1.0 -0.10376473 0.10376473 0.10376473 1.0 -0.09727944 0.09727944 0.09727944 1.0 -0.09079414 0.09079414 0.09079414 1.0 -0.08430885 0.08430885 0.08430885 1.0 -0.07782355 0.07782355 0.07782355 1.0 -0.07133825 0.07133825 0.07133825 1.0 -0.06485296 0.06485296 0.06485296 1.0 -0.05836766 0.05836766 0.05836766 1.0 -0.05188237 0.05188237 0.05188237 1.0 -0.04539707 0.04539707 0.04539707 1.0 -0.03891178 0.03891178 0.03891178 1.0 -0.03242648 0.03242648 0.03242648 1.0 -0.02594118 0.02594118 0.02594118 1.0 -0.01945589 0.01945589 0.01945589 1.0 -0.01297059 0.01297059 0.01297059 1.0 -0.00648530 0.00648530 0.00648530 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49349714 0.50650286 -0.49349714 1.0 0.48699429 0.51300571 -0.48699429 1.0 0.48049143 0.51950857 -0.48049143 1.0 0.47398857 0.52601143 -0.47398857 1.0 0.46748571 0.53251429 -0.46748571 1.0 0.46098286 0.53901714 -0.46098286 1.0 0.45448000 0.54552000 -0.45448000 1.0 0.44797714 0.55202286 -0.44797714 1.0 0.44147428 0.55852572 -0.44147428 1.0 0.43497143 0.56502857 -0.43497143 1.0 0.42846857 0.57153143 -0.42846857 1.0 0.42196571 0.57803429 -0.42196571 1.0 0.41546285 0.58453715 -0.41546285 1.0 0.40896000 0.59104000 -0.40896000 1.0 0.40245714 0.59754286 -0.40245714 1.0 0.39595428 0.60404572 -0.39595428 1.0 0.38945142 0.61054858 -0.38945142 1.0 0.38294857 0.61705143 -0.38294857 1.0 0.37644571 0.62355429 -0.37644571 1.0 0.36994285 0.63005715 -0.36994285 1.0 0.36343999 0.63656001 -0.36343999 1.0 0.35693714 0.64306286 -0.35693714 1.0 0.35043428 0.64956572 -0.35043428 1.0 0.34393142 0.65606858 -0.34393142 1.0 0.33742856 0.66257144 -0.33742856 1.0 0.33092571 0.66907429 -0.33092571 1.0 0.32442285 0.67557715 -0.32442285 1.0 0.31791999 0.68208001 -0.31791999 1.0 0.31141713 0.68858287 -0.31141713 1.0 0.30491428 0.69508572 -0.30491428 1.0 0.29841142 0.70158858 -0.29841142 1.0 0.29190856 0.70809144 -0.29190856 1.0 0.28540570 0.71459430 -0.28540570 1.0 0.27890285 0.72109715 -0.27890285 1.0 0.27239999 0.72760001 -0.27239999 1.0 0.26589713 0.73410287 -0.26589713 1.0 0.26589713 0.73410287 -0.26589713 1.0 0.23930742 0.71069258 -0.23930742 1.0 0.21271770 0.68728230 -0.21271770 1.0 0.18612799 0.66387201 -0.18612799 1.0 0.15953828 0.64046172 -0.15953828 1.0 0.13294857 0.61705143 -0.13294857 1.0 0.10635885 0.59364115 -0.10635885 1.0 0.07976914 0.57023086 -0.07976914 1.0 0.05317943 0.54682057 -0.05317943 1.0 0.02658971 0.52341029 -0.02658971 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 0.27272727 0.27272727 0.22438234 1.0 0.29545455 0.29545455 0.19876468 1.0 0.31818182 0.31818182 0.17314702 1.0 0.34090909 0.34090909 0.14752936 1.0 0.36363636 0.36363636 0.12191170 1.0 0.38636364 0.38636364 0.09629404 1.0 0.40909091 0.40909091 0.07067638 1.0 0.43181818 0.43181818 0.04505872 1.0 0.45454545 0.45454545 0.01944106 1.0 0.47727273 0.47727273 -0.00617660 1.0 0.50000000 0.50000000 -0.03179426 1.0 0.50000000 0.50000000 -0.03179426 1.0 0.50000000 0.50000000 -0.04097477 1.0 0.50000000 0.50000000 -0.05015527 1.0 0.50000000 0.50000000 -0.05933578 1.0 0.50000000 0.50000000 -0.06851628 1.0 0.50000000 0.50000000 -0.07769679 1.0 0.50000000 0.50000000 -0.08687729 1.0 0.50000000 0.50000000 -0.09605779 1.0 0.50000000 0.50000000 -0.10523830 1.0 0.50000000 0.50000000 -0.11441880 1.0 0.50000000 0.50000000 -0.12359931 1.0 0.50000000 0.50000000 -0.13277981 1.0 0.50000000 0.50000000 -0.14196032 1.0 0.50000000 0.50000000 -0.15114082 1.0 0.50000000 0.50000000 -0.16032133 1.0 0.50000000 0.50000000 -0.16950183 1.0 0.50000000 0.50000000 -0.17868234 1.0 0.50000000 0.50000000 -0.18786284 1.0 0.50000000 0.50000000 -0.19704335 1.0 0.50000000 0.50000000 -0.20622385 1.0 0.50000000 0.50000000 -0.21540436 1.0 0.50000000 0.50000000 -0.22458486 1.0 0.50000000 0.50000000 -0.23376536 1.0 0.50000000 0.50000000 -0.24294587 1.0 0.50000000 0.50000000 -0.25212637 1.0 0.50000000 0.50000000 -0.26130688 1.0 0.50000000 0.50000000 -0.27048738 1.0 0.50000000 0.50000000 -0.27966789 1.0 0.50000000 0.50000000 -0.28884839 1.0 0.50000000 0.50000000 -0.29802890 1.0 0.50000000 0.50000000 -0.30720940 1.0 0.50000000 0.50000000 -0.31638991 1.0 0.50000000 0.50000000 -0.32557041 1.0 0.50000000 0.50000000 -0.33475092 1.0 0.50000000 0.50000000 -0.34393142 1.0 0.50000000 0.50000000 -0.35311193 1.0 0.50000000 0.50000000 -0.36229243 1.0 0.50000000 0.50000000 -0.37147293 1.0 0.50000000 0.50000000 -0.38065344 1.0 0.50000000 0.50000000 -0.38983394 1.0 0.50000000 0.50000000 -0.39901445 1.0 0.50000000 0.50000000 -0.40819495 1.0 0.50000000 0.50000000 -0.41737546 1.0 0.50000000 0.50000000 -0.42655596 1.0 0.50000000 0.50000000 -0.43573647 1.0 0.50000000 0.50000000 -0.44491697 1.0 0.50000000 0.50000000 -0.45409748 1.0 0.50000000 0.50000000 -0.46327798 1.0 0.50000000 0.50000000 -0.47245849 1.0 0.50000000 0.50000000 -0.48163899 1.0 0.50000000 0.50000000 -0.49081950 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0