! Pwscf input file created with ciftopw.py ! Compound: Cs3YF6 &control calculation = 'bands' prefix = 'Cs3YF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0443324117944659 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5018473959639567 celldm(5) = -0.5018473959639567 celldm(6) = 0.0036947919279134 nat = 10 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 253 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.03030303 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06060606 1.0 0.00000000 0.00000000 0.07575758 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.10606061 1.0 0.00000000 0.00000000 0.12121212 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15151515 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.19696970 1.0 0.00000000 0.00000000 0.21212121 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.24242424 1.0 0.00000000 0.00000000 0.25757576 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.28787879 1.0 0.00000000 0.00000000 0.30303030 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34848485 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.37878788 1.0 0.00000000 0.00000000 0.39393939 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.42424242 1.0 0.00000000 0.00000000 0.43939394 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.46969697 1.0 0.00000000 0.00000000 0.48484848 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01459761 0.01459761 0.50000000 1.0 -0.02919522 0.02919522 0.50000000 1.0 -0.04379284 0.04379284 0.50000000 1.0 -0.05839045 0.05839045 0.50000000 1.0 -0.07298806 0.07298806 0.50000000 1.0 -0.08758567 0.08758567 0.50000000 1.0 -0.10218328 0.10218328 0.50000000 1.0 -0.11678090 0.11678090 0.50000000 1.0 -0.13137851 0.13137851 0.50000000 1.0 -0.14597612 0.14597612 0.50000000 1.0 -0.16057373 0.16057373 0.50000000 1.0 -0.17517134 0.17517134 0.50000000 1.0 -0.18976896 0.18976896 0.50000000 1.0 -0.20436657 0.20436657 0.50000000 1.0 -0.21896418 0.21896418 0.50000000 1.0 -0.23356179 0.23356179 0.50000000 1.0 -0.24815940 0.24815940 0.50000000 1.0 -0.24815940 0.24815940 0.50000000 1.0 -0.25865276 0.25865276 0.48950664 1.0 -0.26914612 0.26914612 0.47901328 1.0 -0.27963948 0.27963948 0.46851993 1.0 -0.29013284 0.29013284 0.45802657 1.0 -0.30062620 0.30062620 0.44753321 1.0 -0.31111955 0.31111955 0.43703985 1.0 -0.32161291 0.32161291 0.42654649 1.0 -0.33210627 0.33210627 0.41605313 1.0 -0.34259963 0.34259963 0.40555978 1.0 -0.35309299 0.35309299 0.39506642 1.0 -0.36358634 0.36358634 0.38457306 1.0 -0.37407970 0.37407970 0.37407970 1.0 -0.37407970 0.37407970 0.37407970 1.0 -0.36339171 0.36339171 0.36339171 1.0 -0.35270372 0.35270372 0.35270372 1.0 -0.34201573 0.34201573 0.34201573 1.0 -0.33132774 0.33132774 0.33132774 1.0 -0.32063974 0.32063974 0.32063974 1.0 -0.30995175 0.30995175 0.30995175 1.0 -0.29926376 0.29926376 0.29926376 1.0 -0.28857577 0.28857577 0.28857577 1.0 -0.27788778 0.27788778 0.27788778 1.0 -0.26719979 0.26719979 0.26719979 1.0 -0.25651180 0.25651180 0.25651180 1.0 -0.24582380 0.24582380 0.24582380 1.0 -0.23513581 0.23513581 0.23513581 1.0 -0.22444782 0.22444782 0.22444782 1.0 -0.21375983 0.21375983 0.21375983 1.0 -0.20307184 0.20307184 0.20307184 1.0 -0.19238385 0.19238385 0.19238385 1.0 -0.18169586 0.18169586 0.18169586 1.0 -0.17100786 0.17100786 0.17100786 1.0 -0.16031987 0.16031987 0.16031987 1.0 -0.14963188 0.14963188 0.14963188 1.0 -0.13894389 0.13894389 0.13894389 1.0 -0.12825590 0.12825590 0.12825590 1.0 -0.11756791 0.11756791 0.11756791 1.0 -0.10687991 0.10687991 0.10687991 1.0 -0.09619192 0.09619192 0.09619192 1.0 -0.08550393 0.08550393 0.08550393 1.0 -0.07481594 0.07481594 0.07481594 1.0 -0.06412795 0.06412795 0.06412795 1.0 -0.05343996 0.05343996 0.05343996 1.0 -0.04275197 0.04275197 0.04275197 1.0 -0.03206397 0.03206397 0.03206397 1.0 -0.02137598 0.02137598 0.02137598 1.0 -0.01068799 0.01068799 0.01068799 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.01515152 1.0 0.03030303 0.03030303 -0.03030303 1.0 0.04545455 0.04545455 -0.04545455 1.0 0.06060606 0.06060606 -0.06060606 1.0 0.07575758 0.07575758 -0.07575758 1.0 0.09090909 0.09090909 -0.09090909 1.0 0.10606061 0.10606061 -0.10606061 1.0 0.12121212 0.12121212 -0.12121212 1.0 0.13636364 0.13636364 -0.13636364 1.0 0.15151515 0.15151515 -0.15151515 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18181818 0.18181818 -0.18181818 1.0 0.19696970 0.19696970 -0.19696970 1.0 0.21212121 0.21212121 -0.21212121 1.0 0.22727273 0.22727273 -0.22727273 1.0 0.24242424 0.24242424 -0.24242424 1.0 0.25757576 0.25757576 -0.25757576 1.0 0.27272727 0.27272727 -0.27272727 1.0 0.28787879 0.28787879 -0.28787879 1.0 0.30303030 0.30303030 -0.30303030 1.0 0.31818182 0.31818182 -0.31818182 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.34848485 0.34848485 -0.34848485 1.0 0.36363636 0.36363636 -0.36363636 1.0 0.37878788 0.37878788 -0.37878788 1.0 0.39393939 0.39393939 -0.39393939 1.0 0.40909091 0.40909091 -0.40909091 1.0 0.42424242 0.42424242 -0.42424242 1.0 0.43939394 0.43939394 -0.43939394 1.0 0.45454545 0.45454545 -0.45454545 1.0 0.46969697 0.46969697 -0.46969697 1.0 0.48484848 0.48484848 -0.48484848 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48950664 0.51049336 -0.48950664 1.0 0.47901328 0.52098672 -0.47901328 1.0 0.46851993 0.53148007 -0.46851993 1.0 0.45802657 0.54197343 -0.45802657 1.0 0.44753321 0.55246679 -0.44753321 1.0 0.43703985 0.56296015 -0.43703985 1.0 0.42654649 0.57345351 -0.42654649 1.0 0.41605313 0.58394687 -0.41605313 1.0 0.40555978 0.59444022 -0.40555978 1.0 0.39506642 0.60493358 -0.39506642 1.0 0.38457306 0.61542694 -0.38457306 1.0 0.37407970 0.62592030 -0.37407970 1.0 0.37407970 0.62592030 -0.37407970 1.0 0.35537572 0.61962428 -0.35537572 1.0 0.33667173 0.61332827 -0.33667173 1.0 0.31796775 0.60703225 -0.31796775 1.0 0.29926376 0.60073624 -0.29926376 1.0 0.28055978 0.59444022 -0.28055978 1.0 0.26185579 0.58814421 -0.26185579 1.0 0.24315181 0.58184819 -0.24315181 1.0 0.22444782 0.57555218 -0.22444782 1.0 0.20574384 0.56925616 -0.20574384 1.0 0.18703985 0.56296015 -0.18703985 1.0 0.16833587 0.55666413 -0.16833587 1.0 0.14963188 0.55036812 -0.14963188 1.0 0.13092790 0.54407210 -0.13092790 1.0 0.11222391 0.53777609 -0.11222391 1.0 0.09351993 0.53148007 -0.09351993 1.0 0.07481594 0.52518406 -0.07481594 1.0 0.05611196 0.51888804 -0.05611196 1.0 0.03740797 0.51259203 -0.03740797 1.0 0.01870399 0.50629601 -0.01870399 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01086957 0.48913043 0.01086957 1.0 0.02173913 0.47826087 0.02173913 1.0 0.03260870 0.46739130 0.03260870 1.0 0.04347826 0.45652174 0.04347826 1.0 0.05434783 0.44565217 0.05434783 1.0 0.06521739 0.43478261 0.06521739 1.0 0.07608696 0.42391304 0.07608696 1.0 0.08695652 0.41304348 0.08695652 1.0 0.09782609 0.40217391 0.09782609 1.0 0.10869565 0.39130435 0.10869565 1.0 0.11956522 0.38043478 0.11956522 1.0 0.13043478 0.36956522 0.13043478 1.0 0.14130435 0.35869565 0.14130435 1.0 0.15217391 0.34782609 0.15217391 1.0 0.16304348 0.33695652 0.16304348 1.0 0.17391304 0.32608696 0.17391304 1.0 0.18478261 0.31521739 0.18478261 1.0 0.19565217 0.30434783 0.19565217 1.0 0.20652174 0.29347826 0.20652174 1.0 0.21739130 0.28260870 0.21739130 1.0 0.22826087 0.27173913 0.22826087 1.0 0.23913043 0.26086957 0.23913043 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26086957 0.26086957 0.22834090 1.0 0.27173913 0.27173913 0.20668179 1.0 0.28260870 0.28260870 0.18502269 1.0 0.29347826 0.29347826 0.16336358 1.0 0.30434783 0.30434783 0.14170448 1.0 0.31521739 0.31521739 0.12004537 1.0 0.32608696 0.32608696 0.09838627 1.0 0.33695652 0.33695652 0.07672716 1.0 0.34782609 0.34782609 0.05506806 1.0 0.35869565 0.35869565 0.03340895 1.0 0.36956522 0.36956522 0.01174985 1.0 0.38043478 0.38043478 -0.00990925 1.0 0.39130435 0.39130435 -0.03156836 1.0 0.40217391 0.40217391 -0.05322746 1.0 0.41304348 0.41304348 -0.07488657 1.0 0.42391304 0.42391304 -0.09654567 1.0 0.43478261 0.43478261 -0.11820478 1.0 0.44565217 0.44565217 -0.13986388 1.0 0.45652174 0.45652174 -0.16152299 1.0 0.46739130 0.46739130 -0.18318209 1.0 0.47826087 0.47826087 -0.20484120 1.0 0.48913043 0.48913043 -0.22650030 1.0 0.50000000 0.50000000 -0.24815940 1.0 0.50000000 0.50000000 -0.24815940 1.0 0.50000000 0.50000000 -0.26297356 1.0 0.50000000 0.50000000 -0.27778771 1.0 0.50000000 0.50000000 -0.29260186 1.0 0.50000000 0.50000000 -0.30741602 1.0 0.50000000 0.50000000 -0.32223017 1.0 0.50000000 0.50000000 -0.33704432 1.0 0.50000000 0.50000000 -0.35185847 1.0 0.50000000 0.50000000 -0.36667263 1.0 0.50000000 0.50000000 -0.38148678 1.0 0.50000000 0.50000000 -0.39630093 1.0 0.50000000 0.50000000 -0.41111508 1.0 0.50000000 0.50000000 -0.42592924 1.0 0.50000000 0.50000000 -0.44074339 1.0 0.50000000 0.50000000 -0.45555754 1.0 0.50000000 0.50000000 -0.47037169 1.0 0.50000000 0.50000000 -0.48518585 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02941176 0.02941176 0.47058824 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05882353 0.05882353 0.44117647 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08823529 0.08823529 0.41176471 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11764706 0.11764706 0.38235294 1.0 0.13235294 0.13235294 0.36764706 1.0 0.14705882 0.14705882 0.35294118 1.0 0.16176471 0.16176471 0.33823529 1.0 0.17647059 0.17647059 0.32352941 1.0 0.19117647 0.19117647 0.30882353 1.0 0.20588235 0.20588235 0.29411765 1.0 0.22058824 0.22058824 0.27941176 1.0 0.23529412 0.23529412 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0