! Pwscf input file created with ciftopw.py ! Compound: Sr4Zn3F14 &control calculation = 'bands' prefix = 'Sr4Zn3F14' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7455166991910307 celldm(2) = 1.0000000000000000 celldm(3) = 1.0661803603271343 celldm(4) = 0.0001744905485685 celldm(5) = 0.0001744905485685 celldm(6) = -0.5002427504363612 nat = 21 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 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.01041498 0.01041498 0.00000194 1.0 0.02082996 0.02082996 0.00000388 1.0 0.03124494 0.03124494 0.00000581 1.0 0.04165992 0.04165992 0.00000775 1.0 0.05207491 0.05207491 0.00000969 1.0 0.06248989 0.06248989 0.00001163 1.0 0.07290487 0.07290487 0.00001356 1.0 0.08331985 0.08331985 0.00001550 1.0 0.09373483 0.09373483 0.00001744 1.0 0.10414981 0.10414981 0.00001938 1.0 0.11456479 0.11456479 0.00002131 1.0 0.12497977 0.12497977 0.00002325 1.0 0.13539476 0.13539476 0.00002519 1.0 0.14580974 0.14580974 0.00002713 1.0 0.15622472 0.15622472 0.00002906 1.0 0.16663970 0.16663970 0.00003100 1.0 0.17705468 0.17705468 0.00003294 1.0 0.18746966 0.18746966 0.00003488 1.0 0.19788464 0.19788464 0.00003681 1.0 0.20829962 0.20829962 0.00003875 1.0 0.21871460 0.21871460 0.00004069 1.0 0.22912959 0.22912959 0.00004263 1.0 0.23954457 0.23954457 0.00004456 1.0 0.24995955 0.24995955 0.00004650 1.0 0.26037453 0.26037453 0.00004844 1.0 0.27078951 0.27078951 0.00005038 1.0 0.28120449 0.28120449 0.00005231 1.0 0.29161947 0.29161947 0.00005425 1.0 0.30203445 0.30203445 0.00005619 1.0 0.31244944 0.31244944 0.00005813 1.0 0.32286442 0.32286442 0.00006007 1.0 0.33327940 0.33327940 0.00006200 1.0 0.33327940 0.33327940 0.00006200 1.0 0.33328312 0.33328312 0.02278082 1.0 0.33328683 0.33328683 0.04549963 1.0 0.33329055 0.33329055 0.06821845 1.0 0.33329427 0.33329427 0.09093726 1.0 0.33329799 0.33329799 0.11365608 1.0 0.33330171 0.33330171 0.13637489 1.0 0.33330542 0.33330542 0.15909371 1.0 0.33330914 0.33330914 0.18181252 1.0 0.33331286 0.33331286 0.20453134 1.0 0.33331658 0.33331658 0.22725015 1.0 0.33332030 0.33332030 0.24996897 1.0 0.33332402 0.33332402 0.27268778 1.0 0.33332773 0.33332773 0.29540660 1.0 0.33333145 0.33333145 0.31812541 1.0 0.33333517 0.33333517 0.34084423 1.0 0.33333889 0.33333889 0.36356304 1.0 0.33334261 0.33334261 0.38628186 1.0 0.33334632 0.33334632 0.40900067 1.0 0.33335004 0.33335004 0.43171949 1.0 0.33335376 0.33335376 0.45443830 1.0 0.33335748 0.33335748 0.47715712 1.0 0.33336120 0.33336120 0.49987593 1.0 0.33336120 0.33336120 0.49987593 1.0 0.33319760 0.33319760 0.50024807 1.0 0.33319760 0.33319760 0.50024807 1.0 0.32278517 0.32278517 0.50024032 1.0 0.31237275 0.31237275 0.50023257 1.0 0.30196032 0.30196032 0.50022481 1.0 0.29154790 0.29154790 0.50021706 1.0 0.28113547 0.28113547 0.50020931 1.0 0.27072305 0.27072305 0.50020156 1.0 0.26031062 0.26031062 0.50019381 1.0 0.24989820 0.24989820 0.50018605 1.0 0.23948577 0.23948577 0.50017830 1.0 0.22907335 0.22907335 0.50017055 1.0 0.21866092 0.21866092 0.50016280 1.0 0.20824850 0.20824850 0.50015504 1.0 0.19783607 0.19783607 0.50014729 1.0 0.18742365 0.18742365 0.50013954 1.0 0.17701122 0.17701122 0.50013179 1.0 0.16659880 0.16659880 0.50012404 1.0 0.15618637 0.15618637 0.50011628 1.0 0.14577395 0.14577395 0.50010853 1.0 0.13536152 0.13536152 0.50010078 1.0 0.12494910 0.12494910 0.50009303 1.0 0.11453667 0.11453667 0.50008527 1.0 0.10412425 0.10412425 0.50007752 1.0 0.09371182 0.09371182 0.50006977 1.0 0.08329940 0.08329940 0.50006202 1.0 0.07288697 0.07288697 0.50005427 1.0 0.06247455 0.06247455 0.50004651 1.0 0.05206212 0.05206212 0.50003876 1.0 0.04164970 0.04164970 0.50003101 1.0 0.03123727 0.03123727 0.50002326 1.0 0.02082485 0.02082485 0.50001550 1.0 0.01041242 0.01041242 0.50000775 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01851852 -0.01851852 0.50000000 1.0 0.03703704 -0.03703704 0.50000000 1.0 0.05555556 -0.05555556 0.50000000 1.0 0.07407407 -0.07407407 0.50000000 1.0 0.09259259 -0.09259259 0.50000000 1.0 0.11111111 -0.11111111 0.50000000 1.0 0.12962963 -0.12962963 0.50000000 1.0 0.14814815 -0.14814815 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.18518519 -0.18518519 0.50000000 1.0 0.20370370 -0.20370370 0.50000000 1.0 0.22222222 -0.22222222 0.50000000 1.0 0.24074074 -0.24074074 0.50000000 1.0 0.25925926 -0.25925926 0.50000000 1.0 0.27777778 -0.27777778 0.50000000 1.0 0.29629630 -0.29629630 0.50000000 1.0 0.31481481 -0.31481481 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.35185185 -0.35185185 0.50000000 1.0 0.37037037 -0.37037037 0.50000000 1.0 0.38888889 -0.38888889 0.50000000 1.0 0.40740741 -0.40740741 0.50000000 1.0 0.42592593 -0.42592593 0.50000000 1.0 0.44444444 -0.44444444 0.50000000 1.0 0.46296296 -0.46296296 0.50000000 1.0 0.48148148 -0.48148148 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.51041493 -0.48958507 0.50000775 1.0 0.52082985 -0.47917015 0.50001551 1.0 0.53124478 -0.46875522 0.50002326 1.0 0.54165970 -0.45834030 0.50003102 1.0 0.55207463 -0.44792537 0.50003877 1.0 0.56248955 -0.43751045 0.50004652 1.0 0.57290448 -0.42709552 0.50005428 1.0 0.58331940 -0.41668060 0.50006203 1.0 0.59373433 -0.40626567 0.50006979 1.0 0.60414925 -0.39585075 0.50007754 1.0 0.61456418 -0.38543582 0.50008529 1.0 0.62497910 -0.37502090 0.50009305 1.0 0.63539403 -0.36460597 0.50010080 1.0 0.64580895 -0.35419105 0.50010856 1.0 0.65622388 -0.34377612 0.50011631 1.0 0.66663880 -0.33336120 0.50012407 1.0 0.66680240 -0.33319760 0.49975193 1.0 0.66679868 -0.33320132 0.47703311 1.0 0.66679497 -0.33320503 0.45431430 1.0 0.66679125 -0.33320875 0.43159548 1.0 0.66678753 -0.33321247 0.40887667 1.0 0.66678381 -0.33321619 0.38615785 1.0 0.66678009 -0.33321991 0.36343904 1.0 0.66677637 -0.33322363 0.34072022 1.0 0.66677266 -0.33322734 0.31800141 1.0 0.66676894 -0.33323106 0.29528259 1.0 0.66676522 -0.33323478 0.27256378 1.0 0.66676150 -0.33323850 0.24984496 1.0 0.66675778 -0.33324222 0.22712615 1.0 0.66675407 -0.33324593 0.20440733 1.0 0.66675035 -0.33324965 0.18168852 1.0 0.66674663 -0.33325337 0.15896970 1.0 0.66674291 -0.33325709 0.13625089 1.0 0.66673919 -0.33326081 0.11353207 1.0 0.66673548 -0.33326452 0.09081326 1.0 0.66673176 -0.33326824 0.06809444 1.0 0.66672804 -0.33327196 0.04537563 1.0 0.66672432 -0.33327568 0.02265681 1.0 0.66672060 -0.33327940 -0.00006200 1.0 0.66672060 -0.33327940 -0.00006200 1.0 0.65630056 -0.34369944 -0.00005813 1.0 0.64588053 -0.35411947 -0.00005425 1.0 0.63546049 -0.36453951 -0.00005038 1.0 0.62504045 -0.37495955 -0.00004650 1.0 0.61462041 -0.38537959 -0.00004263 1.0 0.60420038 -0.39579962 -0.00003875 1.0 0.59378034 -0.40621966 -0.00003488 1.0 0.58336030 -0.41663970 -0.00003100 1.0 0.57294026 -0.42705974 -0.00002713 1.0 0.56252023 -0.43747977 -0.00002325 1.0 0.55210019 -0.44789981 -0.00001938 1.0 0.54168015 -0.45831985 -0.00001550 1.0 0.53126011 -0.46873989 -0.00001163 1.0 0.52084008 -0.47915992 -0.00000775 1.0 0.51042004 -0.48957996 -0.00000388 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.09259259 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12962963 0.00000000 0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18518519 0.00000000 0.00000000 1.0 0.20370370 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25925926 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.31481481 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.48571429 1.0 0.47142857 -0.00000000 0.47142857 1.0 0.45714286 0.00000000 0.45714286 1.0 0.44285714 0.00000000 0.44285714 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41428571 0.00000000 0.41428571 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38571429 0.00000000 0.38571429 1.0 0.37142857 0.00000000 0.37142857 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34285714 0.00000000 0.34285714 1.0 0.32857143 -0.00000000 0.32857143 1.0 0.31428571 0.00000000 0.31428571 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27142857 0.00000000 0.27142857 1.0 0.25714286 0.00000000 0.25714286 1.0 0.24285714 0.00000000 0.24285714 1.0 0.22857143 0.00000000 0.22857143 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18571429 -0.00000000 0.18571429 1.0 0.17142857 0.00000000 0.17142857 1.0 0.15714286 -0.00000000 0.15714286 1.0 0.14285714 0.00000000 0.14285714 1.0 0.12857143 0.00000000 0.12857143 1.0 0.11428571 0.00000000 0.11428571 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08571429 0.00000000 0.08571429 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05714286 0.00000000 0.05714286 1.0 0.04285714 0.00000000 0.04285714 1.0 0.02857143 0.00000000 0.02857143 1.0 0.01428571 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0