! Pwscf input file created with ciftopw.py ! Compound: Nb2SnO6 &control calculation = 'bands' prefix = 'Nb2SnO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7950766853010300 celldm(2) = 1.0000000000000000 celldm(3) = 0.6253676147876278 celldm(4) = 0.0142654509393375 celldm(5) = 0.0142654509393375 celldm(6) = 0.8494401390564222 nat = 18 ntyp = 3 ecutwfc = 48.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.10526316 0.10526316 0.00000000 1.0 0.13157895 0.13157895 0.00000000 1.0 0.15789474 0.15789474 0.00000000 1.0 0.18421053 0.18421053 0.00000000 1.0 0.21052632 0.21052632 0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.26315789 0.26315789 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.31578947 0.31578947 0.00000000 1.0 0.34210526 0.34210526 0.00000000 1.0 0.36842105 0.36842105 0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.42105263 0.42105263 0.00000000 1.0 0.44736842 0.44736842 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50040350 0.50040350 0.01768876 1.0 0.50080701 0.50080701 0.03537752 1.0 0.50121051 0.50121051 0.05306628 1.0 0.50161401 0.50161401 0.07075504 1.0 0.50201752 0.50201752 0.08844380 1.0 0.50242102 0.50242102 0.10613256 1.0 0.50282453 0.50282453 0.12382132 1.0 0.50322803 0.50322803 0.14151008 1.0 0.50363153 0.50363153 0.15919884 1.0 0.50403504 0.50403504 0.17688760 1.0 0.50443854 0.50443854 0.19457637 1.0 0.50484204 0.50484204 0.21226513 1.0 0.50524555 0.50524555 0.22995389 1.0 0.50564905 0.50564905 0.24764265 1.0 0.50605256 0.50605256 0.26533141 1.0 0.50645606 0.50645606 0.28302017 1.0 0.50685956 0.50685956 0.30070893 1.0 0.50726307 0.50726307 0.31839769 1.0 0.50766657 0.50766657 0.33608645 1.0 0.50807007 0.50807007 0.35377521 1.0 0.50847358 0.50847358 0.37146397 1.0 0.50887708 0.50887708 0.38915273 1.0 0.50928059 0.50928059 0.40684149 1.0 0.50968409 0.50968409 0.42453025 1.0 0.51008759 0.51008759 0.44221901 1.0 0.51049110 0.51049110 0.45990777 1.0 0.51089460 0.51089460 0.47759653 1.0 0.51129810 0.51129810 0.49528529 1.0 0.51129810 0.51129810 0.49528529 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50768574 0.49231426 0.50000000 1.0 0.51537148 0.48462852 0.50000000 1.0 0.52305722 0.47694278 0.50000000 1.0 0.53074295 0.46925705 0.50000000 1.0 0.53842869 0.46157131 0.50000000 1.0 0.54611443 0.45388557 0.50000000 1.0 0.55380017 0.44619983 0.50000000 1.0 0.56148591 0.43851409 0.50000000 1.0 0.56917165 0.43082835 0.50000000 1.0 0.57685738 0.42314262 0.50000000 1.0 0.58454312 0.41545688 0.50000000 1.0 0.59222886 0.40777114 0.50000000 1.0 0.59991460 0.40008540 0.50000000 1.0 0.60760034 0.39239966 0.50000000 1.0 0.61528608 0.38471392 0.50000000 1.0 0.62297182 0.37702818 0.50000000 1.0 0.63065755 0.36934245 0.50000000 1.0 0.63834329 0.36165671 0.50000000 1.0 0.64602903 0.35397097 0.50000000 1.0 0.65371477 0.34628523 0.50000000 1.0 0.66140051 0.33859949 0.50000000 1.0 0.66908625 0.33091375 0.50000000 1.0 0.67677198 0.32322802 0.50000000 1.0 0.68445772 0.31554228 0.50000000 1.0 0.69214346 0.30785654 0.50000000 1.0 0.69982920 0.30017080 0.50000000 1.0 0.70751494 0.29248506 0.50000000 1.0 0.71520068 0.28479932 0.50000000 1.0 0.72288642 0.27711358 0.50000000 1.0 0.73057215 0.26942785 0.50000000 1.0 0.26942785 -0.26942785 0.50000000 1.0 0.26172991 -0.26172991 0.50000000 1.0 0.25403197 -0.25403197 0.50000000 1.0 0.24633403 -0.24633403 0.50000000 1.0 0.23863609 -0.23863609 0.50000000 1.0 0.23093815 -0.23093815 0.50000000 1.0 0.22324022 -0.22324022 0.50000000 1.0 0.21554228 -0.21554228 0.50000000 1.0 0.20784434 -0.20784434 0.50000000 1.0 0.20014640 -0.20014640 0.50000000 1.0 0.19244846 -0.19244846 0.50000000 1.0 0.18475052 -0.18475052 0.50000000 1.0 0.17705258 -0.17705258 0.50000000 1.0 0.16935465 -0.16935465 0.50000000 1.0 0.16165671 -0.16165671 0.50000000 1.0 0.15395877 -0.15395877 0.50000000 1.0 0.14626083 -0.14626083 0.50000000 1.0 0.13856289 -0.13856289 0.50000000 1.0 0.13086495 -0.13086495 0.50000000 1.0 0.12316702 -0.12316702 0.50000000 1.0 0.11546908 -0.11546908 0.50000000 1.0 0.10777114 -0.10777114 0.50000000 1.0 0.10007320 -0.10007320 0.50000000 1.0 0.09237526 -0.09237526 0.50000000 1.0 0.08467732 -0.08467732 0.50000000 1.0 0.07697938 -0.07697938 0.50000000 1.0 0.06928145 -0.06928145 0.50000000 1.0 0.06158351 -0.06158351 0.50000000 1.0 0.05388557 -0.05388557 0.50000000 1.0 0.04618763 -0.04618763 0.50000000 1.0 0.03848969 -0.03848969 0.50000000 1.0 0.03079175 -0.03079175 0.50000000 1.0 0.02309382 -0.02309382 0.50000000 1.0 0.01539588 -0.01539588 0.50000000 1.0 0.00769794 -0.00769794 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02715011 0.02715011 0.50026193 1.0 0.05430021 0.05430021 0.50052386 1.0 0.08145032 0.08145032 0.50078578 1.0 0.10860042 0.10860042 0.50104771 1.0 0.13575053 0.13575053 0.50130964 1.0 0.16290063 0.16290063 0.50157157 1.0 0.19005074 0.19005074 0.50183350 1.0 0.21720084 0.21720084 0.50209542 1.0 0.24435095 0.24435095 0.50235735 1.0 0.27150105 0.27150105 0.50261928 1.0 0.29865116 0.29865116 0.50288121 1.0 0.32580126 0.32580126 0.50314314 1.0 0.35295137 0.35295137 0.50340507 1.0 0.38010148 0.38010148 0.50366699 1.0 0.40725158 0.40725158 0.50392892 1.0 0.43440169 0.43440169 0.50419085 1.0 0.46155179 0.46155179 0.50445278 1.0 0.48870190 0.48870190 0.50471471 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50765478 0.49234522 0.00000000 1.0 0.51530956 0.48469044 0.00000000 1.0 0.52296434 0.47703566 0.00000000 1.0 0.53061912 0.46938088 0.00000000 1.0 0.53827391 0.46172609 0.00000000 1.0 0.54592869 0.45407131 0.00000000 1.0 0.55358347 0.44641653 0.00000000 1.0 0.56123825 0.43876175 0.00000000 1.0 0.56889303 0.43110697 0.00000000 1.0 0.57654781 0.42345219 0.00000000 1.0 0.58420259 0.41579741 0.00000000 1.0 0.59185737 0.40814263 0.00000000 1.0 0.59951215 0.40048785 0.00000000 1.0 0.60716694 0.39283306 0.00000000 1.0 0.61482172 0.38517828 0.00000000 1.0 0.62247650 0.37752350 0.00000000 1.0 0.63013128 0.36986872 0.00000000 1.0 0.63778606 0.36221394 0.00000000 1.0 0.64544084 0.35455916 0.00000000 1.0 0.65309562 0.34690438 0.00000000 1.0 0.66075040 0.33924960 0.00000000 1.0 0.66840518 0.33159482 0.00000000 1.0 0.67605997 0.32394003 0.00000000 1.0 0.68371475 0.31628525 0.00000000 1.0 0.69136953 0.30863047 0.00000000 1.0 0.69902431 0.30097569 0.00000000 1.0 0.70667909 0.29332091 0.00000000 1.0 0.71433387 0.28566613 0.00000000 1.0 0.72198865 0.27801135 0.00000000 1.0 0.72964343 0.27035657 0.00000000 1.0 0.27035657 -0.27035657 0.00000000 1.0 0.26263209 -0.26263209 0.00000000 1.0 0.25490762 -0.25490762 0.00000000 1.0 0.24718315 -0.24718315 0.00000000 1.0 0.23945867 -0.23945867 0.00000000 1.0 0.23173420 -0.23173420 0.00000000 1.0 0.22400973 -0.22400973 0.00000000 1.0 0.21628525 -0.21628525 0.00000000 1.0 0.20856078 -0.20856078 0.00000000 1.0 0.20083631 -0.20083631 0.00000000 1.0 0.19311183 -0.19311183 0.00000000 1.0 0.18538736 -0.18538736 0.00000000 1.0 0.17766289 -0.17766289 0.00000000 1.0 0.16993841 -0.16993841 0.00000000 1.0 0.16221394 -0.16221394 0.00000000 1.0 0.15448947 -0.15448947 0.00000000 1.0 0.14676499 -0.14676499 0.00000000 1.0 0.13904052 -0.13904052 0.00000000 1.0 0.13131605 -0.13131605 0.00000000 1.0 0.12359157 -0.12359157 0.00000000 1.0 0.11586710 -0.11586710 0.00000000 1.0 0.10814263 -0.10814263 0.00000000 1.0 0.10041815 -0.10041815 0.00000000 1.0 0.09269368 -0.09269368 0.00000000 1.0 0.08496921 -0.08496921 0.00000000 1.0 0.07724473 -0.07724473 0.00000000 1.0 0.06952026 -0.06952026 0.00000000 1.0 0.06179579 -0.06179579 0.00000000 1.0 0.05407131 -0.05407131 0.00000000 1.0 0.04634684 -0.04634684 0.00000000 1.0 0.03862237 -0.03862237 0.00000000 1.0 0.03089789 -0.03089789 0.00000000 1.0 0.02317342 -0.02317342 0.00000000 1.0 0.01544895 -0.01544895 0.00000000 1.0 0.00772447 -0.00772447 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 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 0.50000000 1.0 0.48863636 -0.00000000 0.48863636 1.0 0.47727273 -0.00000000 0.47727273 1.0 0.46590909 -0.00000000 0.46590909 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44318182 0.00000000 0.44318182 1.0 0.43181818 -0.00000000 0.43181818 1.0 0.42045455 0.00000000 0.42045455 1.0 0.40909091 -0.00000000 0.40909091 1.0 0.39772727 0.00000000 0.39772727 1.0 0.38636364 0.00000000 0.38636364 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35227273 -0.00000000 0.35227273 1.0 0.34090909 -0.00000000 0.34090909 1.0 0.32954545 -0.00000000 0.32954545 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30681818 0.00000000 0.30681818 1.0 0.29545455 -0.00000000 0.29545455 1.0 0.28409091 0.00000000 0.28409091 1.0 0.27272727 -0.00000000 0.27272727 1.0 0.26136364 0.00000000 0.26136364 1.0 0.25000000 -0.00000000 0.25000000 1.0 0.23863636 0.00000000 0.23863636 1.0 0.22727273 -0.00000000 0.22727273 1.0 0.21590909 0.00000000 0.21590909 1.0 0.20454545 -0.00000000 0.20454545 1.0 0.19318182 0.00000000 0.19318182 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17045455 -0.00000000 0.17045455 1.0 0.15909091 -0.00000000 0.15909091 1.0 0.14772727 0.00000000 0.14772727 1.0 0.13636364 -0.00000000 0.13636364 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11363636 -0.00000000 0.11363636 1.0 0.10227273 -0.00000000 0.10227273 1.0 0.09090909 0.00000000 0.09090909 1.0 0.07954545 -0.00000000 0.07954545 1.0 0.06818182 0.00000000 0.06818182 1.0 0.05681818 -0.00000000 0.05681818 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.03409091 0.00000000 0.03409091 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.01136364 0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0