! Pwscf input file created with ciftopw.py ! Compound: Na2CO3 &control calculation = 'bands' prefix = 'Na2CO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7772286479205928 celldm(2) = 1.0000000000000000 celldm(3) = 1.1693336266490526 celldm(4) = 0.1696473293902259 celldm(5) = 0.1696473293902259 celldm(6) = 0.4861609359856758 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.01388889 -0.00000000 1.0 0.02777778 0.02777778 -0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.05555556 0.05555556 -0.00000000 1.0 0.06944444 0.06944444 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.09722222 0.09722222 -0.00000000 1.0 0.11111111 0.11111111 -0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.13888889 0.13888889 0.00000000 1.0 0.15277778 0.15277778 -0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.18055556 0.18055556 0.00000000 1.0 0.19444444 0.19444444 -0.00000000 1.0 0.20833333 0.20833333 0.00000000 1.0 0.22222222 0.22222222 -0.00000000 1.0 0.23611111 0.23611111 -0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26388889 0.26388889 0.00000000 1.0 0.27777778 0.27777778 0.00000000 1.0 0.29166667 0.29166667 0.00000000 1.0 0.30555556 0.30555556 -0.00000000 1.0 0.31944444 0.31944444 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.34722222 0.34722222 0.00000000 1.0 0.36111111 0.36111111 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.38888889 0.38888889 -0.00000000 1.0 0.40277778 0.40277778 0.00000000 1.0 0.41666667 0.41666667 0.00000000 1.0 0.43055556 0.43055556 0.00000000 1.0 0.44444444 0.44444444 -0.00000000 1.0 0.45833333 0.45833333 0.00000000 1.0 0.47222222 0.47222222 -0.00000000 1.0 0.48611111 0.48611111 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50276586 0.50276586 0.01906433 1.0 0.50553172 0.50553172 0.03812865 1.0 0.50829758 0.50829758 0.05719298 1.0 0.51106344 0.51106344 0.07625731 1.0 0.51382930 0.51382930 0.09532163 1.0 0.51659516 0.51659516 0.11438596 1.0 0.51936101 0.51936101 0.13345029 1.0 0.52212687 0.52212687 0.15251462 1.0 0.52489273 0.52489273 0.17157894 1.0 0.52765859 0.52765859 0.19064327 1.0 0.53042445 0.53042445 0.20970760 1.0 0.53319031 0.53319031 0.22877192 1.0 0.53595617 0.53595617 0.24783625 1.0 0.53872203 0.53872203 0.26690058 1.0 0.54148789 0.54148789 0.28596490 1.0 0.54425375 0.54425375 0.30502923 1.0 0.54701961 0.54701961 0.32409356 1.0 0.54978547 0.54978547 0.34315788 1.0 0.55255132 0.55255132 0.36222221 1.0 0.55531718 0.55531718 0.38128654 1.0 0.55531718 0.55531718 0.38128654 1.0 0.54917083 0.54917083 0.39447692 1.0 0.54302448 0.54302448 0.40766731 1.0 0.53687812 0.53687812 0.42085769 1.0 0.53073177 0.53073177 0.43404808 1.0 0.52458541 0.52458541 0.44723846 1.0 0.51843906 0.51843906 0.46042885 1.0 0.51229271 0.51229271 0.47361923 1.0 0.50614635 0.50614635 0.48680962 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50809440 0.49190560 0.50000000 1.0 0.51618880 0.48381120 0.50000000 1.0 0.52428321 0.47571679 0.50000000 1.0 0.53237761 0.46762239 0.50000000 1.0 0.54047201 0.45952799 0.50000000 1.0 0.54856641 0.45143359 0.50000000 1.0 0.55666081 0.44333919 0.50000000 1.0 0.56475522 0.43524478 0.50000000 1.0 0.57284962 0.42715038 0.50000000 1.0 0.58094402 0.41905598 0.50000000 1.0 0.58903842 0.41096158 0.50000000 1.0 0.59713282 0.40286718 0.50000000 1.0 0.60522723 0.39477277 0.50000000 1.0 0.61332163 0.38667837 0.50000000 1.0 0.62141603 0.37858397 0.50000000 1.0 0.62951043 0.37048957 0.50000000 1.0 0.63760483 0.36239517 0.50000000 1.0 0.64569924 0.35430076 0.50000000 1.0 0.65379364 0.34620636 0.50000000 1.0 0.66188804 0.33811196 0.50000000 1.0 0.66998244 0.33001756 0.50000000 1.0 0.67807684 0.32192316 0.50000000 1.0 0.68617125 0.31382875 0.50000000 1.0 0.31382875 -0.31382875 0.50000000 1.0 0.30557010 -0.30557010 0.50000000 1.0 0.29731145 -0.29731145 0.50000000 1.0 0.28905280 -0.28905280 0.50000000 1.0 0.28079415 -0.28079415 0.50000000 1.0 0.27253550 -0.27253550 0.50000000 1.0 0.26427685 -0.26427685 0.50000000 1.0 0.25601819 -0.25601819 0.50000000 1.0 0.24775954 -0.24775954 0.50000000 1.0 0.23950089 -0.23950089 0.50000000 1.0 0.23124224 -0.23124224 0.50000000 1.0 0.22298359 -0.22298359 0.50000000 1.0 0.21472494 -0.21472494 0.50000000 1.0 0.20646629 -0.20646629 0.50000000 1.0 0.19820763 -0.19820763 0.50000000 1.0 0.18994898 -0.18994898 0.50000000 1.0 0.18169033 -0.18169033 0.50000000 1.0 0.17343168 -0.17343168 0.50000000 1.0 0.16517303 -0.16517303 0.50000000 1.0 0.15691438 -0.15691438 0.50000000 1.0 0.14865573 -0.14865573 0.50000000 1.0 0.14039707 -0.14039707 0.50000000 1.0 0.13213842 -0.13213842 0.50000000 1.0 0.12387977 -0.12387977 0.50000000 1.0 0.11562112 -0.11562112 0.50000000 1.0 0.10736247 -0.10736247 0.50000000 1.0 0.09910382 -0.09910382 0.50000000 1.0 0.09084517 -0.09084517 0.50000000 1.0 0.08258651 -0.08258651 0.50000000 1.0 0.07432786 -0.07432786 0.50000000 1.0 0.06606921 -0.06606921 0.50000000 1.0 0.05781056 -0.05781056 0.50000000 1.0 0.04955191 -0.04955191 0.50000000 1.0 0.04129326 -0.04129326 0.50000000 1.0 0.03303461 -0.03303461 0.50000000 1.0 0.02477595 -0.02477595 0.50000000 1.0 0.01651730 -0.01651730 0.50000000 1.0 0.00825865 -0.00825865 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01389634 0.01389634 0.50370980 1.0 0.02779268 0.02779268 0.50741959 1.0 0.04168901 0.04168901 0.51112939 1.0 0.05558535 0.05558535 0.51483918 1.0 0.06948169 0.06948169 0.51854898 1.0 0.08337803 0.08337803 0.52225877 1.0 0.09727437 0.09727437 0.52596857 1.0 0.11117070 0.11117070 0.52967837 1.0 0.12506704 0.12506704 0.53338816 1.0 0.13896338 0.13896338 0.53709796 1.0 0.15285972 0.15285972 0.54080775 1.0 0.16675606 0.16675606 0.54451755 1.0 0.18065239 0.18065239 0.54822734 1.0 0.19454873 0.19454873 0.55193714 1.0 0.20844507 0.20844507 0.55564693 1.0 0.22234141 0.22234141 0.55935673 1.0 0.23623775 0.23623775 0.56306653 1.0 0.25013408 0.25013408 0.56677632 1.0 0.26403042 0.26403042 0.57048612 1.0 0.27792676 0.27792676 0.57419591 1.0 0.29182310 0.29182310 0.57790571 1.0 0.30571944 0.30571944 0.58161550 1.0 0.31961577 0.31961577 0.58532530 1.0 0.33351211 0.33351211 0.58903510 1.0 0.34740845 0.34740845 0.59274489 1.0 0.36130479 0.36130479 0.59645469 1.0 0.37520113 0.37520113 0.60016448 1.0 0.38909746 0.38909746 0.60387428 1.0 0.40299380 0.40299380 0.60758407 1.0 0.41689014 0.41689014 0.61129387 1.0 0.43078648 0.43078648 0.61500367 1.0 0.44468282 0.44468282 0.61871346 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50800400 0.49199600 0.00000000 1.0 0.51600800 0.48399200 0.00000000 1.0 0.52401200 0.47598800 0.00000000 1.0 0.53201600 0.46798400 0.00000000 1.0 0.54002000 0.45998000 0.00000000 1.0 0.54802400 0.45197600 0.00000000 1.0 0.55602800 0.44397200 0.00000000 1.0 0.56403200 0.43596800 0.00000000 1.0 0.57203600 0.42796400 0.00000000 1.0 0.58004000 0.41996000 0.00000000 1.0 0.58804400 0.41195600 0.00000000 1.0 0.59604800 0.40395200 0.00000000 1.0 0.60405200 0.39594800 0.00000000 1.0 0.61205600 0.38794400 0.00000000 1.0 0.62006000 0.37994000 0.00000000 1.0 0.62806400 0.37193600 0.00000000 1.0 0.63606799 0.36393201 0.00000000 1.0 0.64407199 0.35592801 0.00000000 1.0 0.65207599 0.34792401 0.00000000 1.0 0.66007999 0.33992001 0.00000000 1.0 0.33992001 -0.33992001 0.00000000 1.0 0.33162927 -0.33162927 0.00000000 1.0 0.32333854 -0.32333854 0.00000000 1.0 0.31504781 -0.31504781 0.00000000 1.0 0.30675708 -0.30675708 0.00000000 1.0 0.29846635 -0.29846635 0.00000000 1.0 0.29017561 -0.29017561 0.00000000 1.0 0.28188488 -0.28188488 0.00000000 1.0 0.27359415 -0.27359415 0.00000000 1.0 0.26530342 -0.26530342 0.00000000 1.0 0.25701269 -0.25701269 0.00000000 1.0 0.24872196 -0.24872196 0.00000000 1.0 0.24043122 -0.24043122 0.00000000 1.0 0.23214049 -0.23214049 0.00000000 1.0 0.22384976 -0.22384976 0.00000000 1.0 0.21555903 -0.21555903 0.00000000 1.0 0.20726830 -0.20726830 0.00000000 1.0 0.19897756 -0.19897756 0.00000000 1.0 0.19068683 -0.19068683 0.00000000 1.0 0.18239610 -0.18239610 0.00000000 1.0 0.17410537 -0.17410537 0.00000000 1.0 0.16581464 -0.16581464 0.00000000 1.0 0.15752391 -0.15752391 0.00000000 1.0 0.14923317 -0.14923317 0.00000000 1.0 0.14094244 -0.14094244 0.00000000 1.0 0.13265171 -0.13265171 0.00000000 1.0 0.12436098 -0.12436098 0.00000000 1.0 0.11607025 -0.11607025 0.00000000 1.0 0.10777951 -0.10777951 0.00000000 1.0 0.09948878 -0.09948878 0.00000000 1.0 0.09119805 -0.09119805 0.00000000 1.0 0.08290732 -0.08290732 0.00000000 1.0 0.07461659 -0.07461659 0.00000000 1.0 0.06632585 -0.06632585 0.00000000 1.0 0.05803512 -0.05803512 0.00000000 1.0 0.04974439 -0.04974439 0.00000000 1.0 0.04145366 -0.04145366 0.00000000 1.0 0.03316293 -0.03316293 0.00000000 1.0 0.02487220 -0.02487220 0.00000000 1.0 0.01658146 -0.01658146 0.00000000 1.0 0.00829073 -0.00829073 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 0.00000000 1.0 0.02857143 0.00000000 0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11428571 0.00000000 0.00000000 1.0 0.12857143 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21428571 0.00000000 -0.00000000 1.0 0.22857143 0.00000000 0.00000000 1.0 0.24285714 0.00000000 0.00000000 1.0 0.25714286 0.00000000 0.00000000 1.0 0.27142857 0.00000000 -0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31428571 0.00000000 0.00000000 1.0 0.32857143 0.00000000 0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37142857 0.00000000 0.00000000 1.0 0.38571429 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41428571 0.00000000 0.00000000 1.0 0.42857143 0.00000000 -0.00000000 1.0 0.44285714 0.00000000 0.00000000 1.0 0.45714286 0.00000000 0.00000000 1.0 0.47142857 0.00000000 0.00000000 1.0 0.48571429 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.48809524 1.0 0.47619048 0.00000000 0.47619048 1.0 0.46428571 0.00000000 0.46428571 1.0 0.45238095 0.00000000 0.45238095 1.0 0.44047619 0.00000000 0.44047619 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40476190 0.00000000 0.40476190 1.0 0.39285714 0.00000000 0.39285714 1.0 0.38095238 -0.00000000 0.38095238 1.0 0.36904762 0.00000000 0.36904762 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34523810 0.00000000 0.34523810 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30952381 0.00000000 0.30952381 1.0 0.29761905 0.00000000 0.29761905 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27380952 0.00000000 0.27380952 1.0 0.26190476 0.00000000 0.26190476 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23809524 0.00000000 0.23809524 1.0 0.22619048 0.00000000 0.22619048 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20238095 0.00000000 0.20238095 1.0 0.19047619 0.00000000 0.19047619 1.0 0.17857143 0.00000000 0.17857143 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15476190 0.00000000 0.15476190 1.0 0.14285714 0.00000000 0.14285714 1.0 0.13095238 0.00000000 0.13095238 1.0 0.11904762 0.00000000 0.11904762 1.0 0.10714286 -0.00000000 0.10714286 1.0 0.09523810 0.00000000 0.09523810 1.0 0.08333333 0.00000000 0.08333333 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05952381 -0.00000000 0.05952381 1.0 0.04761905 -0.00000000 0.04761905 1.0 0.03571429 0.00000000 0.03571429 1.0 0.02380952 -0.00000000 0.02380952 1.0 0.01190476 0.00000000 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0