! Pwscf input file created with ciftopw.py ! Compound: Rb2HgF4 &control calculation = 'bands' prefix = 'Rb2HgF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3535020715694515 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8201048916723208 celldm(5) = -0.8201048916723208 celldm(6) = 0.6402097833446413 nat = 7 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 307 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01020408 1.0 0.00000000 0.00000000 0.02040816 1.0 0.00000000 0.00000000 0.03061224 1.0 0.00000000 0.00000000 0.04081633 1.0 0.00000000 0.00000000 0.05102041 1.0 0.00000000 0.00000000 0.06122449 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08163265 1.0 0.00000000 0.00000000 0.09183673 1.0 0.00000000 0.00000000 0.10204082 1.0 0.00000000 0.00000000 0.11224490 1.0 0.00000000 0.00000000 0.12244898 1.0 0.00000000 0.00000000 0.13265306 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.15306122 1.0 0.00000000 0.00000000 0.16326531 1.0 0.00000000 0.00000000 0.17346939 1.0 0.00000000 0.00000000 0.18367347 1.0 0.00000000 0.00000000 0.19387755 1.0 0.00000000 0.00000000 0.20408163 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.22448980 1.0 0.00000000 0.00000000 0.23469388 1.0 0.00000000 0.00000000 0.24489796 1.0 0.00000000 0.00000000 0.25510204 1.0 0.00000000 0.00000000 0.26530612 1.0 0.00000000 0.00000000 0.27551020 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.29591837 1.0 0.00000000 0.00000000 0.30612245 1.0 0.00000000 0.00000000 0.31632653 1.0 0.00000000 0.00000000 0.32653061 1.0 0.00000000 0.00000000 0.33673469 1.0 0.00000000 0.00000000 0.34693878 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.36734694 1.0 0.00000000 0.00000000 0.37755102 1.0 0.00000000 0.00000000 0.38775510 1.0 0.00000000 0.00000000 0.39795918 1.0 0.00000000 0.00000000 0.40816327 1.0 0.00000000 0.00000000 0.41836735 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.43877551 1.0 0.00000000 0.00000000 0.44897959 1.0 0.00000000 0.00000000 0.45918367 1.0 0.00000000 0.00000000 0.46938776 1.0 0.00000000 0.00000000 0.47959184 1.0 0.00000000 0.00000000 0.48979592 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00913984 0.00913984 0.50000000 1.0 -0.01827968 0.01827968 0.50000000 1.0 -0.02741953 0.02741953 0.50000000 1.0 -0.03655937 0.03655937 0.50000000 1.0 -0.04569921 0.04569921 0.50000000 1.0 -0.05483905 0.05483905 0.50000000 1.0 -0.05483905 0.05483905 0.50000000 1.0 -0.06201907 0.06201907 0.49281998 1.0 -0.06919909 0.06919909 0.48563997 1.0 -0.07637910 0.07637910 0.47845995 1.0 -0.08355912 0.08355912 0.47127994 1.0 -0.09073913 0.09073913 0.46409992 1.0 -0.09791915 0.09791915 0.45691991 1.0 -0.10509916 0.10509916 0.44973989 1.0 -0.11227918 0.11227918 0.44255988 1.0 -0.11945919 0.11945919 0.43537986 1.0 -0.12663921 0.12663921 0.42819985 1.0 -0.13381922 0.13381922 0.42101983 1.0 -0.14099924 0.14099924 0.41383982 1.0 -0.14817925 0.14817925 0.40665980 1.0 -0.15535927 0.15535927 0.39947979 1.0 -0.16253928 0.16253928 0.39229977 1.0 -0.16971930 0.16971930 0.38511976 1.0 -0.17689931 0.17689931 0.37793974 1.0 -0.18407933 0.18407933 0.37075973 1.0 -0.19125934 0.19125934 0.36357971 1.0 -0.19843936 0.19843936 0.35639970 1.0 -0.20561937 0.20561937 0.34921968 1.0 -0.21279939 0.21279939 0.34203966 1.0 -0.21997941 0.21997941 0.33485965 1.0 -0.22715942 0.22715942 0.32767963 1.0 -0.23433944 0.23433944 0.32049962 1.0 -0.24151945 0.24151945 0.31331960 1.0 -0.24869947 0.24869947 0.30613959 1.0 -0.25587948 0.25587948 0.29895957 1.0 -0.26305950 0.26305950 0.29177956 1.0 -0.27023951 0.27023951 0.28459954 1.0 -0.27741953 0.27741953 0.27741953 1.0 -0.27741953 0.27741953 0.27741953 1.0 -0.27030621 0.27030621 0.27030621 1.0 -0.26319288 0.26319288 0.26319288 1.0 -0.25607956 0.25607956 0.25607956 1.0 -0.24896624 0.24896624 0.24896624 1.0 -0.24185292 0.24185292 0.24185292 1.0 -0.23473960 0.23473960 0.23473960 1.0 -0.22762628 0.22762628 0.22762628 1.0 -0.22051296 0.22051296 0.22051296 1.0 -0.21339964 0.21339964 0.21339964 1.0 -0.20628632 0.20628632 0.20628632 1.0 -0.19917299 0.19917299 0.19917299 1.0 -0.19205967 0.19205967 0.19205967 1.0 -0.18494635 0.18494635 0.18494635 1.0 -0.17783303 0.17783303 0.17783303 1.0 -0.17071971 0.17071971 0.17071971 1.0 -0.16360639 0.16360639 0.16360639 1.0 -0.15649307 0.15649307 0.15649307 1.0 -0.14937975 0.14937975 0.14937975 1.0 -0.14226642 0.14226642 0.14226642 1.0 -0.13515310 0.13515310 0.13515310 1.0 -0.12803978 0.12803978 0.12803978 1.0 -0.12092646 0.12092646 0.12092646 1.0 -0.11381314 0.11381314 0.11381314 1.0 -0.10669982 0.10669982 0.10669982 1.0 -0.09958650 0.09958650 0.09958650 1.0 -0.09247318 0.09247318 0.09247318 1.0 -0.08535985 0.08535985 0.08535985 1.0 -0.07824653 0.07824653 0.07824653 1.0 -0.07113321 0.07113321 0.07113321 1.0 -0.06401989 0.06401989 0.06401989 1.0 -0.05690657 0.05690657 0.05690657 1.0 -0.04979325 0.04979325 0.04979325 1.0 -0.04267993 0.04267993 0.04267993 1.0 -0.03556661 0.03556661 0.03556661 1.0 -0.02845328 0.02845328 0.02845328 1.0 -0.02133996 0.02133996 0.02133996 1.0 -0.01422664 0.01422664 0.01422664 1.0 -0.00711332 0.00711332 0.00711332 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 -0.02173913 1.0 0.04347826 0.04347826 -0.04347826 1.0 0.06521739 0.06521739 -0.06521739 1.0 0.08695652 0.08695652 -0.08695652 1.0 0.10869565 0.10869565 -0.10869565 1.0 0.13043478 0.13043478 -0.13043478 1.0 0.15217391 0.15217391 -0.15217391 1.0 0.17391304 0.17391304 -0.17391304 1.0 0.19565217 0.19565217 -0.19565217 1.0 0.21739130 0.21739130 -0.21739130 1.0 0.23913043 0.23913043 -0.23913043 1.0 0.26086957 0.26086957 -0.26086957 1.0 0.28260870 0.28260870 -0.28260870 1.0 0.30434783 0.30434783 -0.30434783 1.0 0.32608696 0.32608696 -0.32608696 1.0 0.34782609 0.34782609 -0.34782609 1.0 0.36956522 0.36956522 -0.36956522 1.0 0.39130435 0.39130435 -0.39130435 1.0 0.41304348 0.41304348 -0.41304348 1.0 0.43478261 0.43478261 -0.43478261 1.0 0.45652174 0.45652174 -0.45652174 1.0 0.47826087 0.47826087 -0.47826087 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49281998 0.50718002 -0.49281998 1.0 0.48563997 0.51436003 -0.48563997 1.0 0.47845995 0.52154005 -0.47845995 1.0 0.47127994 0.52872006 -0.47127994 1.0 0.46409992 0.53590008 -0.46409992 1.0 0.45691991 0.54308009 -0.45691991 1.0 0.44973989 0.55026011 -0.44973989 1.0 0.44255988 0.55744012 -0.44255988 1.0 0.43537986 0.56462014 -0.43537986 1.0 0.42819985 0.57180015 -0.42819985 1.0 0.42101983 0.57898017 -0.42101983 1.0 0.41383982 0.58616018 -0.41383982 1.0 0.40665980 0.59334020 -0.40665980 1.0 0.39947979 0.60052021 -0.39947979 1.0 0.39229977 0.60770023 -0.39229977 1.0 0.38511976 0.61488024 -0.38511976 1.0 0.37793974 0.62206026 -0.37793974 1.0 0.37075973 0.62924027 -0.37075973 1.0 0.36357971 0.63642029 -0.36357971 1.0 0.35639970 0.64360030 -0.35639970 1.0 0.34921968 0.65078032 -0.34921968 1.0 0.34203966 0.65796034 -0.34203966 1.0 0.33485965 0.66514035 -0.33485965 1.0 0.32767963 0.67232037 -0.32767963 1.0 0.32049962 0.67950038 -0.32049962 1.0 0.31331960 0.68668040 -0.31331960 1.0 0.30613959 0.69386041 -0.30613959 1.0 0.29895957 0.70104043 -0.29895957 1.0 0.29177956 0.70822044 -0.29177956 1.0 0.28459954 0.71540046 -0.28459954 1.0 0.27741953 0.72258047 -0.27741953 1.0 0.27741953 0.72258047 -0.27741953 1.0 0.25607956 0.70545890 -0.25607956 1.0 0.23473960 0.68833732 -0.23473960 1.0 0.21339964 0.67121575 -0.21339964 1.0 0.19205967 0.65409417 -0.19205967 1.0 0.17071971 0.63697260 -0.17071971 1.0 0.14937975 0.61985102 -0.14937975 1.0 0.12803978 0.60272945 -0.12803978 1.0 0.10669982 0.58560787 -0.10669982 1.0 0.08535985 0.56848630 -0.08535985 1.0 0.06401989 0.55136472 -0.06401989 1.0 0.04267993 0.53424315 -0.04267993 1.0 0.02133996 0.51712157 -0.02133996 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.00714286 0.49285714 0.00714286 1.0 0.01428571 0.48571429 0.01428571 1.0 0.02142857 0.47857143 0.02142857 1.0 0.02857143 0.47142857 0.02857143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04285714 0.45714286 0.04285714 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05714286 0.44285714 0.05714286 1.0 0.06428571 0.43571429 0.06428571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07857143 0.42142857 0.07857143 1.0 0.08571429 0.41428571 0.08571429 1.0 0.09285714 0.40714286 0.09285714 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11428571 0.38571429 0.11428571 1.0 0.12142857 0.37857143 0.12142857 1.0 0.12857143 0.37142857 0.12857143 1.0 0.13571429 0.36428571 0.13571429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15714286 0.34285714 0.15714286 1.0 0.16428571 0.33571429 0.16428571 1.0 0.17142857 0.32857143 0.17142857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18571429 0.31428571 0.18571429 1.0 0.19285714 0.30714286 0.19285714 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20714286 0.29285714 0.20714286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22142857 0.27857143 0.22142857 1.0 0.22857143 0.27142857 0.22857143 1.0 0.23571429 0.26428571 0.23571429 1.0 0.24285714 0.25714286 0.24285714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26923077 0.26923077 0.22655084 1.0 0.28846154 0.28846154 0.20310168 1.0 0.30769231 0.30769231 0.17965253 1.0 0.32692308 0.32692308 0.15620337 1.0 0.34615385 0.34615385 0.13275421 1.0 0.36538462 0.36538462 0.10930505 1.0 0.38461538 0.38461538 0.08585589 1.0 0.40384615 0.40384615 0.06240674 1.0 0.42307692 0.42307692 0.03895758 1.0 0.44230769 0.44230769 0.01550842 1.0 0.46153846 0.46153846 -0.00794074 1.0 0.48076923 0.48076923 -0.03138990 1.0 0.50000000 0.50000000 -0.05483905 1.0 0.50000000 0.50000000 -0.05483905 1.0 0.50000000 0.50000000 -0.06495635 1.0 0.50000000 0.50000000 -0.07507364 1.0 0.50000000 0.50000000 -0.08519094 1.0 0.50000000 0.50000000 -0.09530823 1.0 0.50000000 0.50000000 -0.10542553 1.0 0.50000000 0.50000000 -0.11554282 1.0 0.50000000 0.50000000 -0.12566011 1.0 0.50000000 0.50000000 -0.13577741 1.0 0.50000000 0.50000000 -0.14589470 1.0 0.50000000 0.50000000 -0.15601200 1.0 0.50000000 0.50000000 -0.16612929 1.0 0.50000000 0.50000000 -0.17624659 1.0 0.50000000 0.50000000 -0.18636388 1.0 0.50000000 0.50000000 -0.19648117 1.0 0.50000000 0.50000000 -0.20659847 1.0 0.50000000 0.50000000 -0.21671576 1.0 0.50000000 0.50000000 -0.22683306 1.0 0.50000000 0.50000000 -0.23695035 1.0 0.50000000 0.50000000 -0.24706764 1.0 0.50000000 0.50000000 -0.25718494 1.0 0.50000000 0.50000000 -0.26730223 1.0 0.50000000 0.50000000 -0.27741953 1.0 0.50000000 0.50000000 -0.28753682 1.0 0.50000000 0.50000000 -0.29765412 1.0 0.50000000 0.50000000 -0.30777141 1.0 0.50000000 0.50000000 -0.31788870 1.0 0.50000000 0.50000000 -0.32800600 1.0 0.50000000 0.50000000 -0.33812329 1.0 0.50000000 0.50000000 -0.34824059 1.0 0.50000000 0.50000000 -0.35835788 1.0 0.50000000 0.50000000 -0.36847518 1.0 0.50000000 0.50000000 -0.37859247 1.0 0.50000000 0.50000000 -0.38870976 1.0 0.50000000 0.50000000 -0.39882706 1.0 0.50000000 0.50000000 -0.40894435 1.0 0.50000000 0.50000000 -0.41906165 1.0 0.50000000 0.50000000 -0.42917894 1.0 0.50000000 0.50000000 -0.43929623 1.0 0.50000000 0.50000000 -0.44941353 1.0 0.50000000 0.50000000 -0.45953082 1.0 0.50000000 0.50000000 -0.46964812 1.0 0.50000000 0.50000000 -0.47976541 1.0 0.50000000 0.50000000 -0.48988271 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02083333 0.02083333 0.47916667 1.0 0.04166667 0.04166667 0.45833333 1.0 0.06250000 0.06250000 0.43750000 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10416667 0.10416667 0.39583333 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14583333 0.14583333 0.35416667 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20833333 0.20833333 0.29166667 1.0 0.22916667 0.22916667 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0