! Pwscf input file created with ciftopw.py ! Compound: K2Pb(SO4)2 &control calculation = 'bands' prefix = 'K2PbxSO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4564038158499990 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.7313537016191703 celldm(5) = 0.7313537016191703 celldm(6) = 0.7313537016191703 nat = 13 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.00000000 0.00000000 1.0 0.02941176 -0.00000000 0.00000000 1.0 0.04411765 0.00000000 0.00000000 1.0 0.05882353 -0.00000000 0.00000000 1.0 0.07352941 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.10294118 -0.00000000 0.00000000 1.0 0.11764706 -0.00000000 0.00000000 1.0 0.13235294 0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.16176471 -0.00000000 -0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.19117647 0.00000000 0.00000000 1.0 0.20588235 -0.00000000 0.00000000 1.0 0.22058824 0.00000000 0.00000000 1.0 0.23529412 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27941176 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30882353 0.00000000 0.00000000 1.0 0.32352941 -0.00000000 -0.00000000 1.0 0.33823529 0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.36764706 -0.00000000 0.00000000 1.0 0.38235294 0.00000000 0.00000000 1.0 0.39705882 0.00000000 0.00000000 1.0 0.41176471 -0.00000000 0.00000000 1.0 0.42647059 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45588235 -0.00000000 0.00000000 1.0 0.47058824 -0.00000000 0.00000000 1.0 0.48529412 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00882733 -0.00882733 1.0 0.50000000 0.01765466 -0.01765466 1.0 0.50000000 0.02648199 -0.02648199 1.0 0.50000000 0.03530932 -0.03530932 1.0 0.50000000 0.04413665 -0.04413665 1.0 0.50000000 0.05296398 -0.05296398 1.0 0.50000000 0.06179131 -0.06179131 1.0 0.50000000 0.07061864 -0.07061864 1.0 0.50000000 0.07944597 -0.07944597 1.0 0.50000000 0.08827330 -0.08827330 1.0 0.50000000 0.09710063 -0.09710063 1.0 0.50000000 0.10592796 -0.10592796 1.0 0.50000000 0.11475529 -0.11475529 1.0 0.50000000 0.12358262 -0.12358262 1.0 0.50000000 0.13240995 -0.13240995 1.0 0.50000000 0.14123728 -0.14123728 1.0 0.50000000 0.15006461 -0.15006461 1.0 0.50000000 0.15889194 -0.15889194 1.0 0.50000000 0.16771927 -0.16771927 1.0 0.50000000 0.17654660 -0.17654660 1.0 0.50000000 0.18537393 -0.18537393 1.0 0.50000000 0.19420126 -0.19420126 1.0 0.50000000 0.20302859 -0.20302859 1.0 0.79697141 0.50000000 0.20302859 1.0 0.78823696 0.50000000 0.21176304 1.0 0.77950251 0.50000000 0.22049749 1.0 0.77076805 0.50000000 0.22923195 1.0 0.76203360 0.50000000 0.23796640 1.0 0.75329915 0.50000000 0.24670085 1.0 0.74456469 0.50000000 0.25543531 1.0 0.73583024 0.50000000 0.26416976 1.0 0.72709579 0.50000000 0.27290421 1.0 0.71836133 0.50000000 0.28163867 1.0 0.70962688 0.50000000 0.29037312 1.0 0.70089243 0.50000000 0.29910757 1.0 0.69215797 0.50000000 0.30784203 1.0 0.68342352 0.50000000 0.31657648 1.0 0.67468907 0.50000000 0.32531093 1.0 0.66595461 0.50000000 0.33404539 1.0 0.65722016 0.50000000 0.34277984 1.0 0.64848571 0.50000000 0.35151429 1.0 0.63975125 0.50000000 0.36024875 1.0 0.63101680 0.50000000 0.36898320 1.0 0.62228235 0.50000000 0.37771765 1.0 0.61354789 0.50000000 0.38645211 1.0 0.60481344 0.50000000 0.39518656 1.0 0.59607899 0.50000000 0.40392101 1.0 0.58734453 0.50000000 0.41265547 1.0 0.57861008 0.50000000 0.42138992 1.0 0.56987563 0.50000000 0.43012437 1.0 0.56114117 0.50000000 0.43885883 1.0 0.55240672 0.50000000 0.44759328 1.0 0.54367227 0.50000000 0.45632773 1.0 0.53493781 0.50000000 0.46506219 1.0 0.52620336 0.50000000 0.47379664 1.0 0.51746891 0.50000000 0.48253109 1.0 0.50873445 0.50000000 0.49126555 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47826087 0.47826087 0.47826087 1.0 0.45652174 0.45652174 0.45652174 1.0 0.43478261 0.43478261 0.43478261 1.0 0.41304348 0.41304348 0.41304348 1.0 0.39130435 0.39130435 0.39130435 1.0 0.36956522 0.36956522 0.36956522 1.0 0.34782609 0.34782609 0.34782609 1.0 0.32608696 0.32608696 0.32608696 1.0 0.30434783 0.30434783 0.30434783 1.0 0.28260870 0.28260870 0.28260870 1.0 0.26086957 0.26086957 0.26086957 1.0 0.23913043 0.23913043 0.23913043 1.0 0.21739130 0.21739130 0.21739130 1.0 0.19565217 0.19565217 0.19565217 1.0 0.17391304 0.17391304 0.17391304 1.0 0.15217391 0.15217391 0.15217391 1.0 0.13043478 0.13043478 0.13043478 1.0 0.10869565 0.10869565 0.10869565 1.0 0.08695652 0.08695652 0.08695652 1.0 0.06521739 0.06521739 0.06521739 1.0 0.04347826 0.04347826 0.04347826 1.0 0.02173913 0.02173913 0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00878786 -0.00000000 -0.00878786 1.0 0.01757571 -0.00000000 -0.01757571 1.0 0.02636357 -0.00000000 -0.02636357 1.0 0.03515143 -0.00000000 -0.03515143 1.0 0.04393929 -0.00000000 -0.04393929 1.0 0.05272714 -0.00000000 -0.05272714 1.0 0.06151500 -0.00000000 -0.06151500 1.0 0.07030286 -0.00000000 -0.07030286 1.0 0.07909072 -0.00000000 -0.07909072 1.0 0.08787857 -0.00000000 -0.08787857 1.0 0.09666643 -0.00000000 -0.09666643 1.0 0.10545429 -0.00000000 -0.10545429 1.0 0.11424215 -0.00000000 -0.11424215 1.0 0.12303000 -0.00000000 -0.12303000 1.0 0.13181786 -0.00000000 -0.13181786 1.0 0.14060572 -0.00000000 -0.14060572 1.0 0.14939357 -0.00000000 -0.14939357 1.0 0.15818143 -0.00000000 -0.15818143 1.0 0.16696929 0.00000000 -0.16696929 1.0 0.17575715 -0.00000000 -0.17575715 1.0 0.18454500 -0.00000000 -0.18454500 1.0 0.19333286 -0.00000000 -0.19333286 1.0 0.20212072 -0.00000000 -0.20212072 1.0 0.21090858 -0.00000000 -0.21090858 1.0 0.21969643 -0.00000000 -0.21969643 1.0 0.22848429 -0.00000000 -0.22848429 1.0 0.23727215 -0.00000000 -0.23727215 1.0 0.24606000 -0.00000000 -0.24606000 1.0 0.25484786 0.00000000 -0.25484786 1.0 0.26363572 -0.00000000 -0.26363572 1.0 0.27242358 -0.00000000 -0.27242358 1.0 0.28121143 -0.00000000 -0.28121143 1.0 0.28999929 -0.00000000 -0.28999929 1.0 0.29878715 -0.00000000 -0.29878715 1.0 0.30757501 -0.00000000 -0.30757501 1.0 0.31636286 -0.00000000 -0.31636286 1.0 0.32515072 0.00000000 -0.32515072 1.0 0.33393858 0.00000000 -0.33393858 1.0 0.34272644 0.00000000 -0.34272644 1.0 0.35151429 -0.00000000 -0.35151429 1.0 0.64848571 0.35151429 0.00000000 1.0 0.63975125 0.36024875 0.00000000 1.0 0.63101680 0.36898320 0.00000000 1.0 0.62228235 0.37771765 0.00000000 1.0 0.61354789 0.38645211 0.00000000 1.0 0.60481344 0.39518656 0.00000000 1.0 0.59607899 0.40392101 0.00000000 1.0 0.58734453 0.41265547 0.00000000 1.0 0.57861008 0.42138992 0.00000000 1.0 0.56987563 0.43012437 0.00000000 1.0 0.56114117 0.43885883 0.00000000 1.0 0.55240672 0.44759328 0.00000000 1.0 0.54367227 0.45632773 0.00000000 1.0 0.53493781 0.46506219 0.00000000 1.0 0.52620336 0.47379664 0.00000000 1.0 0.51746891 0.48253109 0.00000000 1.0 0.50873445 0.49126555 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51649841 0.51649841 0.02255873 1.0 0.53299682 0.53299682 0.04511746 1.0 0.54949524 0.54949524 0.06767620 1.0 0.56599365 0.56599365 0.09023493 1.0 0.58249206 0.58249206 0.11279366 1.0 0.59899047 0.59899047 0.13535239 1.0 0.61548888 0.61548888 0.15791112 1.0 0.63198730 0.63198730 0.18046985 1.0 0.64848571 0.64848571 0.20302859 1.0 0.64848571 0.64848571 0.20302859 1.0 0.64336551 0.64336551 0.21326898 1.0 0.63824531 0.63824531 0.22350937 1.0 0.63312512 0.63312512 0.23374977 1.0 0.62800492 0.62800492 0.24399016 1.0 0.62288472 0.62288472 0.25423055 1.0 0.61776453 0.61776453 0.26447095 1.0 0.61264433 0.61264433 0.27471134 1.0 0.60752413 0.60752413 0.28495173 1.0 0.60240394 0.60240394 0.29519213 1.0 0.59728374 0.59728374 0.30543252 1.0 0.59216354 0.59216354 0.31567291 1.0 0.58704335 0.58704335 0.32591331 1.0 0.58192315 0.58192315 0.33615370 1.0 0.57680295 0.57680295 0.34639410 1.0 0.57168276 0.57168276 0.35663449 1.0 0.56656256 0.56656256 0.36687488 1.0 0.56144236 0.56144236 0.37711528 1.0 0.55632216 0.55632216 0.38735567 1.0 0.55120197 0.55120197 0.39759606 1.0 0.54608177 0.54608177 0.40783646 1.0 0.54096157 0.54096157 0.41807685 1.0 0.53584138 0.53584138 0.42831724 1.0 0.53072118 0.53072118 0.43855764 1.0 0.52560098 0.52560098 0.44879803 1.0 0.52048079 0.52048079 0.45903843 1.0 0.51536059 0.51536059 0.46927882 1.0 0.51024039 0.51024039 0.47951921 1.0 0.50512020 0.50512020 0.48975961 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51856071 0.02196964 0.02196964 1.0 0.53712143 0.04393929 0.04393929 1.0 0.55568214 0.06590893 0.06590893 1.0 0.57424285 0.08787857 0.08787857 1.0 0.59280357 0.10984822 0.10984822 1.0 0.61136428 0.13181786 0.13181786 1.0 0.62992499 0.15378750 0.15378750 1.0 0.64848571 0.17575715 0.17575715 1.0 0.66704642 0.19772679 0.19772679 1.0 0.68560713 0.21969643 0.21969643 1.0 0.70416785 0.24166608 0.24166608 1.0 0.72272856 0.26363572 0.26363572 1.0 0.74128927 0.28560536 0.28560536 1.0 0.75984999 0.30757501 0.30757501 1.0 0.77841070 0.32954465 0.32954465 1.0 0.79697141 0.35151429 0.35151429 1.0