! Pwscf input file created with ciftopw.py ! Compound: NaSc(SiO3)2 &control calculation = 'bands' prefix = 'NaScxSiO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6330524656178653 celldm(2) = 1.0000000000000000 celldm(3) = 0.8001048359034771 celldm(4) = 0.2172613885185635 celldm(5) = 0.2172613885185635 celldm(6) = 0.0826649537290481 nat = 20 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 402.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.01470588 -0.00000000 1.0 0.02941176 0.02941176 -0.00000000 1.0 0.04411765 0.04411765 -0.00000000 1.0 0.05882353 0.05882353 -0.00000000 1.0 0.07352941 0.07352941 -0.00000000 1.0 0.08823529 0.08823529 -0.00000000 1.0 0.10294118 0.10294118 -0.00000000 1.0 0.11764706 0.11764706 -0.00000000 1.0 0.13235294 0.13235294 -0.00000000 1.0 0.14705882 0.14705882 -0.00000000 1.0 0.16176471 0.16176471 -0.00000000 1.0 0.17647059 0.17647059 -0.00000000 1.0 0.19117647 0.19117647 -0.00000000 1.0 0.20588235 0.20588235 -0.00000000 1.0 0.22058824 0.22058824 -0.00000000 1.0 0.23529412 0.23529412 -0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26470588 0.26470588 -0.00000000 1.0 0.27941176 0.27941176 -0.00000000 1.0 0.29411765 0.29411765 -0.00000000 1.0 0.30882353 0.30882353 -0.00000000 1.0 0.32352941 0.32352941 -0.00000000 1.0 0.33823529 0.33823529 -0.00000000 1.0 0.35294118 0.35294118 -0.00000000 1.0 0.36764706 0.36764706 0.00000000 1.0 0.38235294 0.38235294 -0.00000000 1.0 0.39705882 0.39705882 0.00000000 1.0 0.41176471 0.41176471 -0.00000000 1.0 0.42647059 0.42647059 -0.00000000 1.0 0.44117647 0.44117647 -0.00000000 1.0 0.45588235 0.45588235 -0.00000000 1.0 0.47058824 0.47058824 -0.00000000 1.0 0.48529412 0.48529412 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50458986 0.50458986 0.01690301 1.0 0.50917973 0.50917973 0.03380603 1.0 0.51376959 0.51376959 0.05070904 1.0 0.51835946 0.51835946 0.06761206 1.0 0.52294932 0.52294932 0.08451507 1.0 0.52753918 0.52753918 0.10141809 1.0 0.53212905 0.53212905 0.11832110 1.0 0.53671891 0.53671891 0.13522412 1.0 0.54130878 0.54130878 0.15212713 1.0 0.54589864 0.54589864 0.16903015 1.0 0.55048851 0.55048851 0.18593316 1.0 0.55507837 0.55507837 0.20283618 1.0 0.55966823 0.55966823 0.21973919 1.0 0.56425810 0.56425810 0.23664221 1.0 0.56884796 0.56884796 0.25354522 1.0 0.57343783 0.57343783 0.27044824 1.0 0.57802769 0.57802769 0.28735125 1.0 0.58261755 0.58261755 0.30425427 1.0 0.58720742 0.58720742 0.32115728 1.0 0.59179728 0.59179728 0.33806030 1.0 0.59638715 0.59638715 0.35496331 1.0 0.60097701 0.60097701 0.37186633 1.0 0.60097701 0.60097701 0.37186633 1.0 0.59256226 0.59256226 0.38254413 1.0 0.58414751 0.58414751 0.39322194 1.0 0.57573276 0.57573276 0.40389974 1.0 0.56731801 0.56731801 0.41457755 1.0 0.55890326 0.55890326 0.42525536 1.0 0.55048851 0.55048851 0.43593316 1.0 0.54207375 0.54207375 0.44661097 1.0 0.53365900 0.53365900 0.45728878 1.0 0.52524425 0.52524425 0.46796658 1.0 0.51682950 0.51682950 0.47864439 1.0 0.50841475 0.50841475 0.48932219 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51439685 0.48560315 0.50000000 1.0 0.52879371 0.47120629 0.50000000 1.0 0.54319056 0.45680944 0.50000000 1.0 0.55758741 0.44241259 0.50000000 1.0 0.57198426 0.42801574 0.50000000 1.0 0.58638112 0.41361888 0.50000000 1.0 0.60077797 0.39922203 0.50000000 1.0 0.61517482 0.38482518 0.50000000 1.0 0.62957168 0.37042832 0.50000000 1.0 0.64396853 0.35603147 0.50000000 1.0 0.35603147 -0.35603147 0.50000000 1.0 0.34179021 -0.34179021 0.50000000 1.0 0.32754895 -0.32754895 0.50000000 1.0 0.31330769 -0.31330769 0.50000000 1.0 0.29906644 -0.29906644 0.50000000 1.0 0.28482518 -0.28482518 0.50000000 1.0 0.27058392 -0.27058392 0.50000000 1.0 0.25634266 -0.25634266 0.50000000 1.0 0.24210140 -0.24210140 0.50000000 1.0 0.22786014 -0.22786014 0.50000000 1.0 0.21361888 -0.21361888 0.50000000 1.0 0.19937762 -0.19937762 0.50000000 1.0 0.18513636 -0.18513636 0.50000000 1.0 0.17089511 -0.17089511 0.50000000 1.0 0.15665385 -0.15665385 0.50000000 1.0 0.14241259 -0.14241259 0.50000000 1.0 0.12817133 -0.12817133 0.50000000 1.0 0.11393007 -0.11393007 0.50000000 1.0 0.09968881 -0.09968881 0.50000000 1.0 0.08544755 -0.08544755 0.50000000 1.0 0.07120629 -0.07120629 0.50000000 1.0 0.05696504 -0.05696504 0.50000000 1.0 0.04272378 -0.04272378 0.50000000 1.0 0.02848252 -0.02848252 0.50000000 1.0 0.01424126 -0.01424126 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01534704 0.01534704 0.50492822 1.0 0.03069408 0.03069408 0.50985644 1.0 0.04604111 0.04604111 0.51478465 1.0 0.06138815 0.06138815 0.51971287 1.0 0.07673519 0.07673519 0.52464109 1.0 0.09208223 0.09208223 0.52956931 1.0 0.10742927 0.10742927 0.53449753 1.0 0.12277630 0.12277630 0.53942575 1.0 0.13812334 0.13812334 0.54435396 1.0 0.15347038 0.15347038 0.54928218 1.0 0.16881742 0.16881742 0.55421040 1.0 0.18416446 0.18416446 0.55913862 1.0 0.19951149 0.19951149 0.56406684 1.0 0.21485853 0.21485853 0.56899506 1.0 0.23020557 0.23020557 0.57392327 1.0 0.24555261 0.24555261 0.57885149 1.0 0.26089965 0.26089965 0.58377971 1.0 0.27624669 0.27624669 0.58870793 1.0 0.29159372 0.29159372 0.59363615 1.0 0.30694076 0.30694076 0.59856437 1.0 0.32228780 0.32228780 0.60349258 1.0 0.33763484 0.33763484 0.60842080 1.0 0.35298188 0.35298188 0.61334902 1.0 0.36832891 0.36832891 0.61827724 1.0 0.38367595 0.38367595 0.62320546 1.0 0.39902299 0.39902299 0.62813367 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50897093 0.49102907 -0.00000000 1.0 0.51794186 0.48205814 -0.00000000 1.0 0.48205814 -0.48205814 0.00000000 1.0 0.46787996 -0.46787996 0.00000000 1.0 0.45370178 -0.45370178 0.00000000 1.0 0.43952360 -0.43952360 0.00000000 1.0 0.42534542 -0.42534542 0.00000000 1.0 0.41116724 -0.41116724 0.00000000 1.0 0.39698906 -0.39698906 0.00000000 1.0 0.38281088 -0.38281088 0.00000000 1.0 0.36863270 -0.36863270 0.00000000 1.0 0.35445451 -0.35445451 0.00000000 1.0 0.34027633 -0.34027633 0.00000000 1.0 0.32609815 -0.32609815 0.00000000 1.0 0.31191997 -0.31191997 0.00000000 1.0 0.29774179 -0.29774179 0.00000000 1.0 0.28356361 -0.28356361 0.00000000 1.0 0.26938543 -0.26938543 0.00000000 1.0 0.25520725 -0.25520725 0.00000000 1.0 0.24102907 -0.24102907 0.00000000 1.0 0.22685089 -0.22685089 0.00000000 1.0 0.21267271 -0.21267271 0.00000000 1.0 0.19849453 -0.19849453 0.00000000 1.0 0.18431635 -0.18431635 0.00000000 1.0 0.17013817 -0.17013817 0.00000000 1.0 0.15595999 -0.15595999 0.00000000 1.0 0.14178181 -0.14178181 0.00000000 1.0 0.12760363 -0.12760363 0.00000000 1.0 0.11342544 -0.11342544 0.00000000 1.0 0.09924726 -0.09924726 0.00000000 1.0 0.08506908 -0.08506908 0.00000000 1.0 0.07089090 -0.07089090 0.00000000 1.0 0.05671272 -0.05671272 0.00000000 1.0 0.04253454 -0.04253454 0.00000000 1.0 0.02835636 -0.02835636 0.00000000 1.0 0.01417818 -0.01417818 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32000000 0.00000000 0.00000000 1.0 0.34000000 0.00000000 -0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.48000000 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