! Pwscf input file created with ciftopw.py ! Compound: Na2CoGeO4 &control calculation = 'bands' prefix = 'Na2CoGeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5881347163669997 celldm(2) = 0.9503837230055329 celldm(3) = 1.5944650095937078 celldm(4) = 0.5959379276617320 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 4 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01666491 0.51666173 1.0 0.00000000 0.03332983 0.53332346 1.0 0.00000000 0.04999474 0.54998519 1.0 0.00000000 0.06665965 0.56664692 1.0 0.00000000 0.08332456 0.58330865 1.0 0.00000000 0.09998948 0.59997038 1.0 0.00000000 0.11665439 0.61663211 1.0 0.00000000 0.13331930 0.63329384 1.0 0.00000000 0.14998422 0.64995557 1.0 0.00000000 0.16664913 0.66661729 1.0 0.00000000 0.18331404 0.68327902 1.0 0.00000000 0.19997896 0.69994075 1.0 0.00000000 0.21664387 0.71660248 1.0 0.00000000 0.23330878 0.73326421 1.0 0.00000000 0.24997369 0.74992594 1.0 0.00000000 0.26663861 0.76658767 1.0 0.00000000 0.28330352 0.78324940 1.0 0.00000000 0.29996843 0.79991113 1.0 0.00000000 0.31663335 0.81657286 1.0 0.00000000 0.33329826 0.83323459 1.0 0.00000000 0.34996317 0.84989632 1.0 0.00000000 0.36662808 0.86655805 1.0 0.00000000 0.38329300 0.88321978 1.0 0.00000000 0.39995791 0.89988151 1.0 0.00000000 0.41662282 0.91654324 1.0 0.00000000 0.43328774 0.93320497 1.0 0.00000000 0.44995265 0.94986670 1.0 0.00000000 0.46661756 0.96652843 1.0 0.00000000 0.48328247 0.98319015 1.0 0.00000000 0.49994739 0.99985188 1.0 0.00000000 0.49994739 0.99985188 1.0 0.00000000 0.49994978 0.97713134 1.0 0.00000000 0.49995217 0.95441080 1.0 0.00000000 0.49995456 0.93169026 1.0 0.00000000 0.49995695 0.90896972 1.0 0.00000000 0.49995935 0.88624918 1.0 0.00000000 0.49996174 0.86352864 1.0 0.00000000 0.49996413 0.84080810 1.0 0.00000000 0.49996652 0.81808756 1.0 0.00000000 0.49996891 0.79536702 1.0 0.00000000 0.49997130 0.77264648 1.0 0.00000000 0.49997369 0.74992594 1.0 0.00000000 0.49997609 0.72720540 1.0 0.00000000 0.49997848 0.70448486 1.0 0.00000000 0.49998087 0.68176432 1.0 0.00000000 0.49998326 0.65904378 1.0 0.00000000 0.49998565 0.63632324 1.0 0.00000000 0.49998804 0.61360270 1.0 0.00000000 0.49999043 0.59088216 1.0 0.00000000 0.49999283 0.56816162 1.0 0.00000000 0.49999522 0.54544108 1.0 0.00000000 0.49999761 0.52272054 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000239 0.47727946 1.0 0.50000000 0.50000478 0.45455892 1.0 0.50000000 0.50000717 0.43183838 1.0 0.50000000 0.50000957 0.40911784 1.0 0.50000000 0.50001196 0.38639730 1.0 0.50000000 0.50001435 0.36367676 1.0 0.50000000 0.50001674 0.34095622 1.0 0.50000000 0.50001913 0.31823568 1.0 0.50000000 0.50002152 0.29551514 1.0 0.50000000 0.50002391 0.27279460 1.0 0.50000000 0.50002631 0.25007406 1.0 0.50000000 0.50002870 0.22735352 1.0 0.50000000 0.50003109 0.20463298 1.0 0.50000000 0.50003348 0.18191244 1.0 0.50000000 0.50003587 0.15919190 1.0 0.50000000 0.50003826 0.13647136 1.0 0.50000000 0.50004065 0.11375082 1.0 0.50000000 0.50004305 0.09103028 1.0 0.50000000 0.50004544 0.06830974 1.0 0.50000000 0.50004783 0.04558920 1.0 0.50000000 0.50005022 0.02286866 1.0 0.50000000 0.50005261 0.00014812 1.0 0.50000000 0.50005261 0.00014812 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50005261 0.00014812 1.0 0.50000000 0.49994739 0.99985188 1.0 0.50000000 0.48328247 0.98319015 1.0 0.50000000 0.46661756 0.96652843 1.0 0.50000000 0.44995265 0.94986670 1.0 0.50000000 0.43328774 0.93320497 1.0 0.50000000 0.41662282 0.91654324 1.0 0.50000000 0.39995791 0.89988151 1.0 0.50000000 0.38329300 0.88321978 1.0 0.50000000 0.36662808 0.86655805 1.0 0.50000000 0.34996317 0.84989632 1.0 0.50000000 0.33329826 0.83323459 1.0 0.50000000 0.31663335 0.81657286 1.0 0.50000000 0.29996843 0.79991113 1.0 0.50000000 0.28330352 0.78324940 1.0 0.50000000 0.26663861 0.76658767 1.0 0.50000000 0.24997369 0.74992594 1.0 0.50000000 0.23330878 0.73326421 1.0 0.50000000 0.21664387 0.71660248 1.0 0.50000000 0.19997896 0.69994075 1.0 0.50000000 0.18331404 0.68327902 1.0 0.50000000 0.16664913 0.66661729 1.0 0.50000000 0.14998422 0.64995557 1.0 0.50000000 0.13331930 0.63329384 1.0 0.50000000 0.11665439 0.61663211 1.0 0.50000000 0.09998948 0.59997038 1.0 0.50000000 0.08332456 0.58330865 1.0 0.50000000 0.06665965 0.56664692 1.0 0.50000000 0.04999474 0.54998519 1.0 0.50000000 0.03332983 0.53332346 1.0 0.50000000 0.01666491 0.51666173 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47727273 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.43181818 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.38636364 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.34090909 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.29545455 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.20454545 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.15909091 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.11363636 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.06818182 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.02272727 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0