! Pwscf input file created with ciftopw.py ! Compound: Cs2LiAl3F12 &control calculation = 'bands' prefix = 'Cs2LiAl3F12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4283928778339963 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5180270093731303 celldm(5) = 0.5180270093731303 celldm(6) = 0.5180270093731303 nat = 18 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 206 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08928571 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.16071429 0.00000000 -0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19642857 -0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23214286 -0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30357143 0.00000000 0.00000000 1.0 0.32142857 0.00000000 -0.00000000 1.0 0.33928571 -0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39285714 -0.00000000 0.00000000 1.0 0.41071429 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44642857 -0.00000000 0.00000000 1.0 0.46428571 -0.00000000 -0.00000000 1.0 0.48214286 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01067709 -0.01067709 1.0 0.50000000 0.02135418 -0.02135418 1.0 0.50000000 0.03203127 -0.03203127 1.0 0.50000000 0.04270836 -0.04270836 1.0 0.50000000 0.05338545 -0.05338545 1.0 0.50000000 0.06406254 -0.06406254 1.0 0.50000000 0.07473962 -0.07473962 1.0 0.50000000 0.08541671 -0.08541671 1.0 0.50000000 0.09609380 -0.09609380 1.0 0.50000000 0.10677089 -0.10677089 1.0 0.50000000 0.11744798 -0.11744798 1.0 0.50000000 0.12812507 -0.12812507 1.0 0.50000000 0.13880216 -0.13880216 1.0 0.50000000 0.14947925 -0.14947925 1.0 0.50000000 0.16015634 -0.16015634 1.0 0.50000000 0.17083343 -0.17083343 1.0 0.50000000 0.18151052 -0.18151052 1.0 0.50000000 0.19218761 -0.19218761 1.0 0.50000000 0.20286470 -0.20286470 1.0 0.50000000 0.21354178 -0.21354178 1.0 0.50000000 0.22421887 -0.22421887 1.0 0.50000000 0.23489596 -0.23489596 1.0 0.50000000 0.24557305 -0.24557305 1.0 0.75442695 0.50000000 0.24557305 1.0 0.74336491 0.50000000 0.25663509 1.0 0.73230287 0.50000000 0.26769713 1.0 0.72124082 0.50000000 0.27875918 1.0 0.71017878 0.50000000 0.28982122 1.0 0.69911674 0.50000000 0.30088326 1.0 0.68805470 0.50000000 0.31194530 1.0 0.67699266 0.50000000 0.32300734 1.0 0.66593062 0.50000000 0.33406938 1.0 0.65486858 0.50000000 0.34513142 1.0 0.64380654 0.50000000 0.35619346 1.0 0.63274449 0.50000000 0.36725551 1.0 0.62168245 0.50000000 0.37831755 1.0 0.61062041 0.50000000 0.38937959 1.0 0.59955837 0.50000000 0.40044163 1.0 0.58849633 0.50000000 0.41150367 1.0 0.57743429 0.50000000 0.42256571 1.0 0.56637225 0.50000000 0.43362775 1.0 0.55531021 0.50000000 0.44468979 1.0 0.54424816 0.50000000 0.45575184 1.0 0.53318612 0.50000000 0.46681388 1.0 0.52212408 0.50000000 0.47787592 1.0 0.51106204 0.50000000 0.48893796 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48148148 0.48148148 0.48148148 1.0 0.46296296 0.46296296 0.46296296 1.0 0.44444444 0.44444444 0.44444444 1.0 0.42592593 0.42592593 0.42592593 1.0 0.40740741 0.40740741 0.40740741 1.0 0.38888889 0.38888889 0.38888889 1.0 0.37037037 0.37037037 0.37037037 1.0 0.35185185 0.35185185 0.35185185 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31481481 0.31481481 0.31481481 1.0 0.29629630 0.29629630 0.29629630 1.0 0.27777778 0.27777778 0.27777778 1.0 0.25925926 0.25925926 0.25925926 1.0 0.24074074 0.24074074 0.24074074 1.0 0.22222222 0.22222222 0.22222222 1.0 0.20370370 0.20370370 0.20370370 1.0 0.18518519 0.18518519 0.18518519 1.0 0.16666667 0.16666667 0.16666667 1.0 0.14814815 0.14814815 0.14814815 1.0 0.12962963 0.12962963 0.12962963 1.0 0.11111111 0.11111111 0.11111111 1.0 0.09259259 0.09259259 0.09259259 1.0 0.07407407 0.07407407 0.07407407 1.0 0.05555556 0.05555556 0.05555556 1.0 0.03703704 0.03703704 0.03703704 1.0 0.01851852 0.01851852 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01096431 -0.00000000 -0.01096431 1.0 0.02192862 -0.00000000 -0.02192862 1.0 0.03289293 0.00000000 -0.03289293 1.0 0.04385724 -0.00000000 -0.04385724 1.0 0.05482155 0.00000000 -0.05482155 1.0 0.06578586 0.00000000 -0.06578586 1.0 0.07675017 0.00000000 -0.07675017 1.0 0.08771448 -0.00000000 -0.08771448 1.0 0.09867879 0.00000000 -0.09867879 1.0 0.10964310 0.00000000 -0.10964310 1.0 0.12060741 0.00000000 -0.12060741 1.0 0.13157172 0.00000000 -0.13157172 1.0 0.14253602 0.00000000 -0.14253602 1.0 0.15350033 0.00000000 -0.15350033 1.0 0.16446464 0.00000000 -0.16446464 1.0 0.17542895 -0.00000000 -0.17542895 1.0 0.18639326 -0.00000000 -0.18639326 1.0 0.19735757 0.00000000 -0.19735757 1.0 0.20832188 0.00000000 -0.20832188 1.0 0.21928619 0.00000000 -0.21928619 1.0 0.23025050 -0.00000000 -0.23025050 1.0 0.24121481 0.00000000 -0.24121481 1.0 0.25217912 0.00000000 -0.25217912 1.0 0.26314343 0.00000000 -0.26314343 1.0 0.27410774 0.00000000 -0.27410774 1.0 0.28507205 0.00000000 -0.28507205 1.0 0.29603636 0.00000000 -0.29603636 1.0 0.30700067 0.00000000 -0.30700067 1.0 0.31796498 0.00000000 -0.31796498 1.0 0.32892929 0.00000000 -0.32892929 1.0 0.33989360 -0.00000000 -0.33989360 1.0 0.35085791 -0.00000000 -0.35085791 1.0 0.36182222 0.00000000 -0.36182222 1.0 0.37278653 -0.00000000 -0.37278653 1.0 0.62721347 0.37278653 0.00000000 1.0 0.61661235 0.38338765 0.00000000 1.0 0.60601123 0.39398877 0.00000000 1.0 0.59541011 0.40458989 0.00000000 1.0 0.58480898 0.41519102 0.00000000 1.0 0.57420786 0.42579214 0.00000000 1.0 0.56360674 0.43639326 0.00000000 1.0 0.55300561 0.44699439 0.00000000 1.0 0.54240449 0.45759551 0.00000000 1.0 0.53180337 0.46819663 0.00000000 1.0 0.52120225 0.47879775 0.00000000 1.0 0.51060112 0.48939888 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51156486 0.51156486 0.02232482 1.0 0.52312972 0.52312972 0.04464965 1.0 0.53469458 0.53469458 0.06697447 1.0 0.54625945 0.54625945 0.08929929 1.0 0.55782431 0.55782431 0.11162411 1.0 0.56938917 0.56938917 0.13394894 1.0 0.58095403 0.58095403 0.15627376 1.0 0.59251889 0.59251889 0.17859858 1.0 0.60408375 0.60408375 0.20092341 1.0 0.61564861 0.61564861 0.22324823 1.0 0.62721347 0.62721347 0.24557305 1.0 0.62721347 0.62721347 0.24557305 1.0 0.62085280 0.62085280 0.25829440 1.0 0.61449213 0.61449213 0.27101575 1.0 0.60813145 0.60813145 0.28373709 1.0 0.60177078 0.60177078 0.29645844 1.0 0.59541011 0.59541011 0.30917979 1.0 0.58904943 0.58904943 0.32190114 1.0 0.58268876 0.58268876 0.33462248 1.0 0.57632808 0.57632808 0.34734383 1.0 0.56996741 0.56996741 0.36006518 1.0 0.56360674 0.56360674 0.37278653 1.0 0.55724606 0.55724606 0.38550787 1.0 0.55088539 0.55088539 0.39822922 1.0 0.54452472 0.54452472 0.41095057 1.0 0.53816404 0.53816404 0.42367192 1.0 0.53180337 0.53180337 0.43639326 1.0 0.52544269 0.52544269 0.44911461 1.0 0.51908202 0.51908202 0.46183596 1.0 0.51272135 0.51272135 0.47455731 1.0 0.50636067 0.50636067 0.48727865 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51339089 0.01962034 0.01962034 1.0 0.52678178 0.03924069 0.03924069 1.0 0.54017268 0.05886103 0.05886103 1.0 0.55356357 0.07848137 0.07848137 1.0 0.56695446 0.09810172 0.09810172 1.0 0.58034535 0.11772206 0.11772206 1.0 0.59373624 0.13734240 0.13734240 1.0 0.60712714 0.15696275 0.15696275 1.0 0.62051803 0.17658309 0.17658309 1.0 0.63390892 0.19620343 0.19620343 1.0 0.64729981 0.21582378 0.21582378 1.0 0.66069070 0.23544412 0.23544412 1.0 0.67408160 0.25506447 0.25506447 1.0 0.68747249 0.27468481 0.27468481 1.0 0.70086338 0.29430515 0.29430515 1.0 0.71425427 0.31392550 0.31392550 1.0 0.72764516 0.33354584 0.33354584 1.0 0.74103606 0.35316618 0.35316618 1.0 0.75442695 0.37278653 0.37278653 1.0