! Pwscf input file created with ciftopw.py ! Compound: Na4CoO3 &control calculation = 'bands' prefix = 'Na4CoO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7215214798275777 celldm(2) = 1.0000000000000000 celldm(3) = 1.3107063205924356 celldm(4) = 0.3598593187186958 celldm(5) = 0.3598593187186958 celldm(6) = 0.5704790832572812 nat = 16 ntyp = 3 ecutwfc = 80.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07812500 0.07812500 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.10937500 0.10937500 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14062500 0.14062500 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.17187500 0.17187500 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.20312500 0.20312500 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.23437500 0.23437500 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26562500 0.26562500 -0.00000000 1.0 0.28125000 0.28125000 0.00000000 1.0 0.29687500 0.29687500 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.32812500 0.32812500 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.35937500 0.35937500 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39062500 0.39062500 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.42187500 0.42187500 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.45312500 0.45312500 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.48437500 0.48437500 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50656446 0.50656446 0.02390957 1.0 0.51312893 0.51312893 0.04781915 1.0 0.51969339 0.51969339 0.07172872 1.0 0.52625785 0.52625785 0.09563829 1.0 0.53282231 0.53282231 0.11954787 1.0 0.53938678 0.53938678 0.14345744 1.0 0.54595124 0.54595124 0.16736701 1.0 0.55251570 0.55251570 0.19127658 1.0 0.55908016 0.55908016 0.21518616 1.0 0.56564463 0.56564463 0.23909573 1.0 0.56564463 0.56564463 0.23909573 1.0 0.56095572 0.56095572 0.25773175 1.0 0.55626682 0.55626682 0.27636777 1.0 0.55157792 0.55157792 0.29500379 1.0 0.54688902 0.54688902 0.31363981 1.0 0.54220012 0.54220012 0.33227583 1.0 0.53751122 0.53751122 0.35091185 1.0 0.53282231 0.53282231 0.36954787 1.0 0.52813341 0.52813341 0.38818388 1.0 0.52344451 0.52344451 0.40681990 1.0 0.51875561 0.51875561 0.42545592 1.0 0.51406671 0.51406671 0.44409194 1.0 0.50937780 0.50937780 0.46272796 1.0 0.50468890 0.50468890 0.48136398 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50887843 0.49112157 0.50000000 1.0 0.51775685 0.48224315 0.50000000 1.0 0.52663528 0.47336472 0.50000000 1.0 0.53551371 0.46448629 0.50000000 1.0 0.54439214 0.45560786 0.50000000 1.0 0.55327056 0.44672944 0.50000000 1.0 0.56214899 0.43785101 0.50000000 1.0 0.57102742 0.42897258 0.50000000 1.0 0.57990585 0.42009415 0.50000000 1.0 0.58878427 0.41121573 0.50000000 1.0 0.59766270 0.40233730 0.50000000 1.0 0.60654113 0.39345887 0.50000000 1.0 0.61541956 0.38458044 0.50000000 1.0 0.62429798 0.37570202 0.50000000 1.0 0.63317641 0.36682359 0.50000000 1.0 0.64205484 0.35794516 0.50000000 1.0 0.65093326 0.34906674 0.50000000 1.0 0.65981169 0.34018831 0.50000000 1.0 0.66869012 0.33130988 0.50000000 1.0 0.67756855 0.32243145 0.50000000 1.0 0.68644697 0.31355303 0.50000000 1.0 0.69532540 0.30467460 0.50000000 1.0 0.70420383 0.29579617 0.50000000 1.0 0.71308226 0.28691774 0.50000000 1.0 0.28691774 -0.28691774 0.50000000 1.0 0.27795156 -0.27795156 0.50000000 1.0 0.26898538 -0.26898538 0.50000000 1.0 0.26001921 -0.26001921 0.50000000 1.0 0.25105303 -0.25105303 0.50000000 1.0 0.24208685 -0.24208685 0.50000000 1.0 0.23312067 -0.23312067 0.50000000 1.0 0.22415449 -0.22415449 0.50000000 1.0 0.21518831 -0.21518831 0.50000000 1.0 0.20622213 -0.20622213 0.50000000 1.0 0.19725595 -0.19725595 0.50000000 1.0 0.18828977 -0.18828977 0.50000000 1.0 0.17932359 -0.17932359 0.50000000 1.0 0.17035741 -0.17035741 0.50000000 1.0 0.16139123 -0.16139123 0.50000000 1.0 0.15242505 -0.15242505 0.50000000 1.0 0.14345887 -0.14345887 0.50000000 1.0 0.13449269 -0.13449269 0.50000000 1.0 0.12552651 -0.12552651 0.50000000 1.0 0.11656033 -0.11656033 0.50000000 1.0 0.10759415 -0.10759415 0.50000000 1.0 0.09862797 -0.09862797 0.50000000 1.0 0.08966179 -0.08966179 0.50000000 1.0 0.08069562 -0.08069562 0.50000000 1.0 0.07172944 -0.07172944 0.50000000 1.0 0.06276326 -0.06276326 0.50000000 1.0 0.05379708 -0.05379708 0.50000000 1.0 0.04483090 -0.04483090 0.50000000 1.0 0.03586472 -0.03586472 0.50000000 1.0 0.02689854 -0.02689854 0.50000000 1.0 0.01793236 -0.01793236 0.50000000 1.0 0.00896618 -0.00896618 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01737421 0.01737421 0.51043617 1.0 0.03474843 0.03474843 0.52087234 1.0 0.05212264 0.05212264 0.53130851 1.0 0.06949686 0.06949686 0.54174468 1.0 0.08687107 0.08687107 0.55218085 1.0 0.10424529 0.10424529 0.56261702 1.0 0.12161950 0.12161950 0.57305320 1.0 0.13899372 0.13899372 0.58348937 1.0 0.15636793 0.15636793 0.59392554 1.0 0.17374215 0.17374215 0.60436171 1.0 0.19111636 0.19111636 0.61479788 1.0 0.20849058 0.20849058 0.62523405 1.0 0.22586479 0.22586479 0.63567022 1.0 0.24323901 0.24323901 0.64610639 1.0 0.26061322 0.26061322 0.65654256 1.0 0.27798744 0.27798744 0.66697873 1.0 0.29536165 0.29536165 0.67741490 1.0 0.31273587 0.31273587 0.68785107 1.0 0.33011008 0.33011008 0.69828724 1.0 0.34748430 0.34748430 0.70872342 1.0 0.36485851 0.36485851 0.71915959 1.0 0.38223273 0.38223273 0.72959576 1.0 0.39960694 0.39960694 0.74003193 1.0 0.41698116 0.41698116 0.75046810 1.0 0.43435537 0.43435537 0.76090427 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50884858 0.49115142 0.00000000 1.0 0.51769715 0.48230285 0.00000000 1.0 0.52654573 0.47345427 0.00000000 1.0 0.53539431 0.46460569 0.00000000 1.0 0.54424289 0.45575711 0.00000000 1.0 0.55309146 0.44690854 0.00000000 1.0 0.56194004 0.43805996 0.00000000 1.0 0.57078862 0.42921138 0.00000000 1.0 0.57963719 0.42036281 0.00000000 1.0 0.58848577 0.41151423 0.00000000 1.0 0.59733435 0.40266565 0.00000000 1.0 0.60618292 0.39381708 0.00000000 1.0 0.61503150 0.38496850 0.00000000 1.0 0.62388008 0.37611992 0.00000000 1.0 0.63272866 0.36727134 0.00000000 1.0 0.64157723 0.35842277 0.00000000 1.0 0.65042581 0.34957419 0.00000000 1.0 0.65927439 0.34072561 0.00000000 1.0 0.66812296 0.33187704 0.00000000 1.0 0.33187704 -0.33187704 -0.00000000 1.0 0.32290739 -0.32290739 -0.00000000 1.0 0.31393774 -0.31393774 -0.00000000 1.0 0.30496809 -0.30496809 -0.00000000 1.0 0.29599844 -0.29599844 -0.00000000 1.0 0.28702879 -0.28702879 -0.00000000 1.0 0.27805914 -0.27805914 -0.00000000 1.0 0.26908949 -0.26908949 -0.00000000 1.0 0.26011984 -0.26011984 -0.00000000 1.0 0.25115019 -0.25115019 -0.00000000 1.0 0.24218054 -0.24218054 -0.00000000 1.0 0.23321089 -0.23321089 -0.00000000 1.0 0.22424124 -0.22424124 -0.00000000 1.0 0.21527159 -0.21527159 -0.00000000 1.0 0.20630194 -0.20630194 -0.00000000 1.0 0.19733229 -0.19733229 -0.00000000 1.0 0.18836264 -0.18836264 -0.00000000 1.0 0.17939299 -0.17939299 -0.00000000 1.0 0.17042334 -0.17042334 -0.00000000 1.0 0.16145369 -0.16145369 -0.00000000 1.0 0.15248404 -0.15248404 -0.00000000 1.0 0.14351439 -0.14351439 -0.00000000 1.0 0.13454474 -0.13454474 -0.00000000 1.0 0.12557509 -0.12557509 -0.00000000 1.0 0.11660545 -0.11660545 -0.00000000 1.0 0.10763580 -0.10763580 -0.00000000 1.0 0.09866615 -0.09866615 -0.00000000 1.0 0.08969650 -0.08969650 -0.00000000 1.0 0.08072685 -0.08072685 -0.00000000 1.0 0.07175720 -0.07175720 -0.00000000 1.0 0.06278755 -0.06278755 -0.00000000 1.0 0.05381790 -0.05381790 -0.00000000 1.0 0.04484825 -0.04484825 -0.00000000 1.0 0.03587860 -0.03587860 -0.00000000 1.0 0.02690895 -0.02690895 -0.00000000 1.0 0.01793930 -0.01793930 -0.00000000 1.0 0.00896965 -0.00896965 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 -0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.09375000 0.00000000 -0.00000000 1.0 0.10937500 -0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.17187500 0.00000000 0.00000000 1.0 0.18750000 0.00000000 -0.00000000 1.0 0.20312500 0.00000000 -0.00000000 1.0 0.21875000 -0.00000000 -0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 0.00000000 -0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 -0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32812500 0.00000000 -0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35937500 0.00000000 0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.39062500 0.00000000 -0.00000000 1.0 0.40625000 0.00000000 -0.00000000 1.0 0.42187500 0.00000000 -0.00000000 1.0 0.43750000 -0.00000000 -0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.48437500 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