! Pwscf input file created with ciftopw.py ! Compound: ClO3 &control calculation = 'bands' prefix = 'ClO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6879903324158452 celldm(2) = 1.0000000000000000 celldm(3) = 1.9086485605270005 celldm(4) = 0.0994314887476723 celldm(5) = 0.0994314887476723 celldm(6) = -0.4112669693234724 nat = 16 ntyp = 2 ecutwfc = 47.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.00864126 0.00864126 0.00163994 1.0 0.01728252 0.01728252 0.00327987 1.0 0.02592377 0.02592377 0.00491981 1.0 0.03456503 0.03456503 0.00655974 1.0 0.04320629 0.04320629 0.00819968 1.0 0.05184755 0.05184755 0.00983962 1.0 0.06048881 0.06048881 0.01147955 1.0 0.06913006 0.06913006 0.01311949 1.0 0.07777132 0.07777132 0.01475942 1.0 0.08641258 0.08641258 0.01639936 1.0 0.09505384 0.09505384 0.01803930 1.0 0.10369510 0.10369510 0.01967923 1.0 0.11233635 0.11233635 0.02131917 1.0 0.12097761 0.12097761 0.02295910 1.0 0.12961887 0.12961887 0.02459904 1.0 0.13826013 0.13826013 0.02623897 1.0 0.14690139 0.14690139 0.02787891 1.0 0.15554264 0.15554264 0.02951885 1.0 0.16418390 0.16418390 0.03115878 1.0 0.17282516 0.17282516 0.03279872 1.0 0.18146642 0.18146642 0.03443865 1.0 0.19010768 0.19010768 0.03607859 1.0 0.19874893 0.19874893 0.03771853 1.0 0.20739019 0.20739019 0.03935846 1.0 0.21603145 0.21603145 0.04099840 1.0 0.22467271 0.22467271 0.04263833 1.0 0.23331397 0.23331397 0.04427827 1.0 0.24195522 0.24195522 0.04591821 1.0 0.25059648 0.25059648 0.04755814 1.0 0.25923774 0.25923774 0.04919808 1.0 0.26787900 0.26787900 0.05083801 1.0 0.27652026 0.27652026 0.05247795 1.0 0.28516151 0.28516151 0.05411789 1.0 0.29380277 0.29380277 0.05575782 1.0 0.30244403 0.30244403 0.05739776 1.0 0.31108529 0.31108529 0.05903769 1.0 0.31972655 0.31972655 0.06067763 1.0 0.32836780 0.32836780 0.06231757 1.0 0.33700906 0.33700906 0.06395750 1.0 0.34565032 0.34565032 0.06559744 1.0 0.35429158 0.35429158 0.06723737 1.0 0.35429158 0.35429158 0.06723737 1.0 0.35581362 0.35581362 0.09645394 1.0 0.35733566 0.35733566 0.12567051 1.0 0.35885771 0.35885771 0.15488708 1.0 0.36037975 0.36037975 0.18410365 1.0 0.36190180 0.36190180 0.21332022 1.0 0.36342384 0.36342384 0.24253678 1.0 0.36494588 0.36494588 0.27175335 1.0 0.36646793 0.36646793 0.30096992 1.0 0.36798997 0.36798997 0.33018649 1.0 0.36951202 0.36951202 0.35940306 1.0 0.37103406 0.37103406 0.38861963 1.0 0.37255610 0.37255610 0.41783619 1.0 0.37255610 0.37255610 0.41783619 1.0 0.36951202 0.36951202 0.44273639 1.0 0.36646793 0.36646793 0.46763659 1.0 0.36342384 0.36342384 0.49253678 1.0 0.36037975 0.36037975 0.51743698 1.0 0.35733566 0.35733566 0.54233718 1.0 0.35429158 0.35429158 0.56723737 1.0 0.35124749 0.35124749 0.59213757 1.0 0.34820340 0.34820340 0.61703777 1.0 0.34515931 0.34515931 0.64193796 1.0 0.34211523 0.34211523 0.66683816 1.0 0.33907114 0.33907114 0.69173836 1.0 0.33602705 0.33602705 0.71663855 1.0 0.33602705 0.33602705 0.71663855 1.0 0.32718423 0.32718423 0.71093754 1.0 0.31834142 0.31834142 0.70523652 1.0 0.30949860 0.30949860 0.69953551 1.0 0.30065578 0.30065578 0.69383449 1.0 0.29181296 0.29181296 0.68813348 1.0 0.28297015 0.28297015 0.68243246 1.0 0.27412733 0.27412733 0.67673145 1.0 0.26528451 0.26528451 0.67103044 1.0 0.25644170 0.25644170 0.66532942 1.0 0.24759888 0.24759888 0.65962841 1.0 0.23875606 0.23875606 0.65392739 1.0 0.22991324 0.22991324 0.64822638 1.0 0.22107043 0.22107043 0.64252536 1.0 0.21222761 0.21222761 0.63682435 1.0 0.20338479 0.20338479 0.63112333 1.0 0.19454198 0.19454198 0.62542232 1.0 0.18569916 0.18569916 0.61972130 1.0 0.17685634 0.17685634 0.61402029 1.0 0.16801353 0.16801353 0.60831928 1.0 0.15917071 0.15917071 0.60261826 1.0 0.15032789 0.15032789 0.59691725 1.0 0.14148507 0.14148507 0.59121623 1.0 0.13264226 0.13264226 0.58551522 1.0 0.12379944 0.12379944 0.57981420 1.0 0.11495662 0.11495662 0.57411319 1.0 0.10611381 0.10611381 0.56841217 1.0 0.09727099 0.09727099 0.56271116 1.0 0.08842817 0.08842817 0.55701015 1.0 0.07958535 0.07958535 0.55130913 1.0 0.07074254 0.07074254 0.54560812 1.0 0.06189972 0.06189972 0.53990710 1.0 0.05305690 0.05305690 0.53420609 1.0 0.04421409 0.04421409 0.52850507 1.0 0.03537127 0.03537127 0.52280406 1.0 0.02652845 0.02652845 0.51710304 1.0 0.01768563 0.01768563 0.51140203 1.0 0.00884282 0.00884282 0.50570101 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01351351 -0.01351351 0.50000000 1.0 0.02702703 -0.02702703 0.50000000 1.0 0.04054054 -0.04054054 0.50000000 1.0 0.05405405 -0.05405405 0.50000000 1.0 0.06756757 -0.06756757 0.50000000 1.0 0.08108108 -0.08108108 0.50000000 1.0 0.09459459 -0.09459459 0.50000000 1.0 0.10810811 -0.10810811 0.50000000 1.0 0.12162162 -0.12162162 0.50000000 1.0 0.13513514 -0.13513514 0.50000000 1.0 0.14864865 -0.14864865 0.50000000 1.0 0.16216216 -0.16216216 0.50000000 1.0 0.17567568 -0.17567568 0.50000000 1.0 0.18918919 -0.18918919 0.50000000 1.0 0.20270270 -0.20270270 0.50000000 1.0 0.21621622 -0.21621622 0.50000000 1.0 0.22972973 -0.22972973 0.50000000 1.0 0.24324324 -0.24324324 0.50000000 1.0 0.25675676 -0.25675676 0.50000000 1.0 0.27027027 -0.27027027 0.50000000 1.0 0.28378378 -0.28378378 0.50000000 1.0 0.29729730 -0.29729730 0.50000000 1.0 0.31081081 -0.31081081 0.50000000 1.0 0.32432432 -0.32432432 0.50000000 1.0 0.33783784 -0.33783784 0.50000000 1.0 0.35135135 -0.35135135 0.50000000 1.0 0.36486486 -0.36486486 0.50000000 1.0 0.37837838 -0.37837838 0.50000000 1.0 0.39189189 -0.39189189 0.50000000 1.0 0.40540541 -0.40540541 0.50000000 1.0 0.41891892 -0.41891892 0.50000000 1.0 0.43243243 -0.43243243 0.50000000 1.0 0.44594595 -0.44594595 0.50000000 1.0 0.45945946 -0.45945946 0.50000000 1.0 0.47297297 -0.47297297 0.50000000 1.0 0.48648649 -0.48648649 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50849626 -0.49150374 0.50547759 1.0 0.51699252 -0.48300748 0.51095517 1.0 0.52548878 -0.47451122 0.51643276 1.0 0.53398504 -0.46601496 0.52191035 1.0 0.54248130 -0.45751870 0.52738794 1.0 0.55097756 -0.44902244 0.53286552 1.0 0.55947382 -0.44052618 0.53834311 1.0 0.56797008 -0.43202992 0.54382070 1.0 0.57646634 -0.42353366 0.54929828 1.0 0.58496260 -0.41503740 0.55477587 1.0 0.59345886 -0.40654114 0.56025346 1.0 0.60195512 -0.39804488 0.56573104 1.0 0.61045138 -0.38954862 0.57120863 1.0 0.61894764 -0.38105236 0.57668622 1.0 0.62744390 -0.37255610 0.58216381 1.0 0.66397295 -0.33602705 0.28336145 1.0 0.66245091 -0.33754909 0.25414488 1.0 0.66092886 -0.33907114 0.22492831 1.0 0.65940682 -0.34059318 0.19571174 1.0 0.65788477 -0.34211523 0.16649517 1.0 0.65636273 -0.34363727 0.13727861 1.0 0.65484069 -0.34515931 0.10806204 1.0 0.65331864 -0.34668136 0.07884547 1.0 0.65179660 -0.34820340 0.04962890 1.0 0.65027455 -0.34972545 0.02041233 1.0 0.64875251 -0.35124749 -0.00880424 1.0 0.64723047 -0.35276953 -0.03802080 1.0 0.64570842 -0.35429158 -0.06723737 1.0 0.64570842 -0.35429158 -0.06723737 1.0 0.63761351 -0.36238649 -0.06350196 1.0 0.62951860 -0.37048140 -0.05976655 1.0 0.62142369 -0.37857631 -0.05603114 1.0 0.61332877 -0.38667123 -0.05229573 1.0 0.60523386 -0.39476614 -0.04856033 1.0 0.59713895 -0.40286105 -0.04482492 1.0 0.58904404 -0.41095596 -0.04108951 1.0 0.58094912 -0.41905088 -0.03735410 1.0 0.57285421 -0.42714579 -0.03361869 1.0 0.56475930 -0.43524070 -0.02988328 1.0 0.55666439 -0.44333561 -0.02614787 1.0 0.54856947 -0.45143053 -0.02241246 1.0 0.54047456 -0.45952544 -0.01867705 1.0 0.53237965 -0.46762035 -0.01494164 1.0 0.52428474 -0.47571526 -0.01120623 1.0 0.51618982 -0.48381018 -0.00747082 1.0 0.50809491 -0.49190509 -0.00373541 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48648649 -0.48648649 0.00000000 1.0 0.47297297 -0.47297297 0.00000000 1.0 0.45945946 -0.45945946 0.00000000 1.0 0.44594595 -0.44594595 0.00000000 1.0 0.43243243 -0.43243243 0.00000000 1.0 0.41891892 -0.41891892 0.00000000 1.0 0.40540541 -0.40540541 0.00000000 1.0 0.39189189 -0.39189189 0.00000000 1.0 0.37837838 -0.37837838 0.00000000 1.0 0.36486486 -0.36486486 0.00000000 1.0 0.35135135 -0.35135135 0.00000000 1.0 0.33783784 -0.33783784 0.00000000 1.0 0.32432432 -0.32432432 0.00000000 1.0 0.31081081 -0.31081081 0.00000000 1.0 0.29729730 -0.29729730 0.00000000 1.0 0.28378378 -0.28378378 0.00000000 1.0 0.27027027 -0.27027027 0.00000000 1.0 0.25675676 -0.25675676 0.00000000 1.0 0.24324324 -0.24324324 0.00000000 1.0 0.22972973 -0.22972973 0.00000000 1.0 0.21621622 -0.21621622 0.00000000 1.0 0.20270270 -0.20270270 0.00000000 1.0 0.18918919 -0.18918919 0.00000000 1.0 0.17567568 -0.17567568 0.00000000 1.0 0.16216216 -0.16216216 0.00000000 1.0 0.14864865 -0.14864865 0.00000000 1.0 0.13513514 -0.13513514 0.00000000 1.0 0.12162162 -0.12162162 0.00000000 1.0 0.10810811 -0.10810811 0.00000000 1.0 0.09459459 -0.09459459 0.00000000 1.0 0.08108108 -0.08108108 0.00000000 1.0 0.06756757 -0.06756757 0.00000000 1.0 0.05405405 -0.05405405 0.00000000 1.0 0.04054054 -0.04054054 0.00000000 1.0 0.02702703 -0.02702703 0.00000000 1.0 0.01351351 -0.01351351 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 0.48611111 0.00000000 0.48611111 1.0 0.47222222 0.00000000 0.47222222 1.0 0.45833333 0.00000000 0.45833333 1.0 0.44444444 0.00000000 0.44444444 1.0 0.43055556 0.00000000 0.43055556 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40277778 0.00000000 0.40277778 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36111111 0.00000000 0.36111111 1.0 0.34722222 0.00000000 0.34722222 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31944444 0.00000000 0.31944444 1.0 0.30555556 0.00000000 0.30555556 1.0 0.29166667 -0.00000000 0.29166667 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26388889 0.00000000 0.26388889 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23611111 0.00000000 0.23611111 1.0 0.22222222 0.00000000 0.22222222 1.0 0.20833333 0.00000000 0.20833333 1.0 0.19444444 0.00000000 0.19444444 1.0 0.18055556 -0.00000000 0.18055556 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15277778 0.00000000 0.15277778 1.0 0.13888889 0.00000000 0.13888889 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11111111 0.00000000 0.11111111 1.0 0.09722222 0.00000000 0.09722222 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.06944444 0.00000000 0.06944444 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.04166667 0.00000000 0.04166667 1.0 0.02777778 -0.00000000 0.02777778 1.0 0.01388889 -0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0