! Pwscf input file created with ciftopw.py ! Compound: Ba2CuClO2 &control calculation = 'bands' prefix = 'Ba2CuClO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.5880637034626339 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9060420000056411 celldm(5) = 0.9060420000056411 celldm(6) = 0.9060420000056412 nat = 6 ntyp = 4 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-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 278 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.00000000 0.00000000 1.0 0.02325581 0.00000000 0.00000000 1.0 0.03488372 0.00000000 0.00000000 1.0 0.04651163 0.00000000 0.00000000 1.0 0.05813953 0.00000000 0.00000000 1.0 0.06976744 0.00000000 0.00000000 1.0 0.08139535 0.00000000 -0.00000000 1.0 0.09302326 0.00000000 0.00000000 1.0 0.10465116 0.00000000 0.00000000 1.0 0.11627907 0.00000000 0.00000000 1.0 0.12790698 0.00000000 0.00000000 1.0 0.13953488 0.00000000 0.00000000 1.0 0.15116279 0.00000000 0.00000000 1.0 0.16279070 0.00000000 -0.00000000 1.0 0.17441860 0.00000000 0.00000000 1.0 0.18604651 0.00000000 0.00000000 1.0 0.19767442 0.00000000 0.00000000 1.0 0.20930233 0.00000000 0.00000000 1.0 0.22093023 0.00000000 -0.00000000 1.0 0.23255814 0.00000000 0.00000000 1.0 0.24418605 0.00000000 -0.00000000 1.0 0.25581395 0.00000000 0.00000000 1.0 0.26744186 0.00000000 0.00000000 1.0 0.27906977 0.00000000 0.00000000 1.0 0.29069767 0.00000000 0.00000000 1.0 0.30232558 0.00000000 0.00000000 1.0 0.31395349 0.00000000 0.00000000 1.0 0.32558140 0.00000000 -0.00000000 1.0 0.33720930 0.00000000 0.00000000 1.0 0.34883721 0.00000000 0.00000000 1.0 0.36046512 0.00000000 0.00000000 1.0 0.37209302 0.00000000 0.00000000 1.0 0.38372093 0.00000000 -0.00000000 1.0 0.39534884 0.00000000 0.00000000 1.0 0.40697674 -0.00000000 -0.00000000 1.0 0.41860465 0.00000000 0.00000000 1.0 0.43023256 0.00000000 -0.00000000 1.0 0.44186047 0.00000000 -0.00000000 1.0 0.45348837 -0.00000000 0.00000000 1.0 0.46511628 0.00000000 0.00000000 1.0 0.47674419 0.00000000 0.00000000 1.0 0.48837209 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00658534 -0.00658534 1.0 0.50000000 0.01317067 -0.01317067 1.0 0.50000000 0.01975601 -0.01975601 1.0 0.50000000 0.02634134 -0.02634134 1.0 0.50000000 0.03292668 -0.03292668 1.0 0.50000000 0.03951202 -0.03951202 1.0 0.50000000 0.04609735 -0.04609735 1.0 0.50000000 0.05268269 -0.05268269 1.0 0.50000000 0.05926803 -0.05926803 1.0 0.50000000 0.06585336 -0.06585336 1.0 0.50000000 0.07243870 -0.07243870 1.0 0.50000000 0.07902403 -0.07902403 1.0 0.50000000 0.08560937 -0.08560937 1.0 0.50000000 0.09219471 -0.09219471 1.0 0.50000000 0.09878004 -0.09878004 1.0 0.50000000 0.10536538 -0.10536538 1.0 0.50000000 0.11195072 -0.11195072 1.0 0.50000000 0.11853605 -0.11853605 1.0 0.50000000 0.12512139 -0.12512139 1.0 0.50000000 0.13170672 -0.13170672 1.0 0.50000000 0.13829206 -0.13829206 1.0 0.50000000 0.14487740 -0.14487740 1.0 0.50000000 0.15146273 -0.15146273 1.0 0.50000000 0.15804807 -0.15804807 1.0 0.50000000 0.16463340 -0.16463340 1.0 0.50000000 0.17121874 -0.17121874 1.0 0.50000000 0.17780408 -0.17780408 1.0 0.82219592 0.50000000 0.17780408 1.0 0.81548351 0.50000000 0.18451649 1.0 0.80877109 0.50000000 0.19122891 1.0 0.80205868 0.50000000 0.19794132 1.0 0.79534626 0.50000000 0.20465374 1.0 0.78863385 0.50000000 0.21136615 1.0 0.78192143 0.50000000 0.21807857 1.0 0.77520902 0.50000000 0.22479098 1.0 0.76849660 0.50000000 0.23150340 1.0 0.76178419 0.50000000 0.23821581 1.0 0.75507177 0.50000000 0.24492823 1.0 0.74835936 0.50000000 0.25164064 1.0 0.74164694 0.50000000 0.25835306 1.0 0.73493453 0.50000000 0.26506547 1.0 0.72822211 0.50000000 0.27177789 1.0 0.72150970 0.50000000 0.27849030 1.0 0.71479728 0.50000000 0.28520272 1.0 0.70808487 0.50000000 0.29191513 1.0 0.70137245 0.50000000 0.29862755 1.0 0.69466004 0.50000000 0.30533996 1.0 0.68794762 0.50000000 0.31205238 1.0 0.68123521 0.50000000 0.31876479 1.0 0.67452279 0.50000000 0.32547721 1.0 0.66781038 0.50000000 0.33218962 1.0 0.66109796 0.50000000 0.33890204 1.0 0.65438555 0.50000000 0.34561445 1.0 0.64767313 0.50000000 0.35232687 1.0 0.64096072 0.50000000 0.35903928 1.0 0.63424830 0.50000000 0.36575170 1.0 0.62753589 0.50000000 0.37246411 1.0 0.62082347 0.50000000 0.37917653 1.0 0.61411106 0.50000000 0.38588894 1.0 0.60739864 0.50000000 0.39260136 1.0 0.60068623 0.50000000 0.39931377 1.0 0.59397381 0.50000000 0.40602619 1.0 0.58726140 0.50000000 0.41273860 1.0 0.58054898 0.50000000 0.41945102 1.0 0.57383657 0.50000000 0.42616343 1.0 0.56712415 0.50000000 0.43287585 1.0 0.56041174 0.50000000 0.43958826 1.0 0.55369932 0.50000000 0.44630068 1.0 0.54698691 0.50000000 0.45301309 1.0 0.54027449 0.50000000 0.45972551 1.0 0.53356208 0.50000000 0.46643792 1.0 0.52684966 0.50000000 0.47315034 1.0 0.52013725 0.50000000 0.47986275 1.0 0.51342483 0.50000000 0.48657517 1.0 0.50671242 0.50000000 0.49328758 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47058824 0.47058824 0.47058824 1.0 0.44117647 0.44117647 0.44117647 1.0 0.41176471 0.41176471 0.41176471 1.0 0.38235294 0.38235294 0.38235294 1.0 0.35294118 0.35294118 0.35294118 1.0 0.32352941 0.32352941 0.32352941 1.0 0.29411765 0.29411765 0.29411765 1.0 0.26470588 0.26470588 0.26470588 1.0 0.23529412 0.23529412 0.23529412 1.0 0.20588235 0.20588235 0.20588235 1.0 0.17647059 0.17647059 0.17647059 1.0 0.14705882 0.14705882 0.14705882 1.0 0.11764706 0.11764706 0.11764706 1.0 0.08823529 0.08823529 0.08823529 1.0 0.05882353 0.05882353 0.05882353 1.0 0.02941176 0.02941176 0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00677804 0.00000000 -0.00677804 1.0 0.01355608 0.00000000 -0.01355608 1.0 0.02033412 0.00000000 -0.02033412 1.0 0.02711216 0.00000000 -0.02711216 1.0 0.03389020 0.00000000 -0.03389020 1.0 0.04066824 0.00000000 -0.04066824 1.0 0.04744629 0.00000000 -0.04744629 1.0 0.05422433 0.00000000 -0.05422433 1.0 0.06100237 0.00000000 -0.06100237 1.0 0.06778041 0.00000000 -0.06778041 1.0 0.07455845 0.00000000 -0.07455845 1.0 0.08133649 0.00000000 -0.08133649 1.0 0.08811453 0.00000000 -0.08811453 1.0 0.09489257 0.00000000 -0.09489257 1.0 0.10167061 0.00000000 -0.10167061 1.0 0.10844865 0.00000000 -0.10844865 1.0 0.11522669 0.00000000 -0.11522669 1.0 0.12200473 0.00000000 -0.12200473 1.0 0.12878277 0.00000000 -0.12878277 1.0 0.13556082 0.00000000 -0.13556082 1.0 0.14233886 0.00000000 -0.14233886 1.0 0.14911690 0.00000000 -0.14911690 1.0 0.15589494 0.00000000 -0.15589494 1.0 0.16267298 0.00000000 -0.16267298 1.0 0.16945102 0.00000000 -0.16945102 1.0 0.17622906 0.00000000 -0.17622906 1.0 0.18300710 0.00000000 -0.18300710 1.0 0.18978514 0.00000000 -0.18978514 1.0 0.19656318 0.00000000 -0.19656318 1.0 0.20334122 0.00000000 -0.20334122 1.0 0.21011926 0.00000000 -0.21011926 1.0 0.21689730 0.00000000 -0.21689730 1.0 0.22367535 0.00000000 -0.22367535 1.0 0.23045339 0.00000000 -0.23045339 1.0 0.23723143 0.00000000 -0.23723143 1.0 0.24400947 0.00000000 -0.24400947 1.0 0.25078751 0.00000000 -0.25078751 1.0 0.25756555 0.00000000 -0.25756555 1.0 0.26434359 0.00000000 -0.26434359 1.0 0.27112163 0.00000000 -0.27112163 1.0 0.27789967 0.00000000 -0.27789967 1.0 0.28467771 0.00000000 -0.28467771 1.0 0.29145575 0.00000000 -0.29145575 1.0 0.29823379 0.00000000 -0.29823379 1.0 0.30501183 0.00000000 -0.30501183 1.0 0.31178988 0.00000000 -0.31178988 1.0 0.31856792 0.00000000 -0.31856792 1.0 0.32534596 0.00000000 -0.32534596 1.0 0.33212400 0.00000000 -0.33212400 1.0 0.33890204 0.00000000 -0.33890204 1.0 0.66109796 0.33890204 0.00000000 1.0 0.65438555 0.34561445 0.00000000 1.0 0.64767313 0.35232687 0.00000000 1.0 0.64096072 0.35903928 0.00000000 1.0 0.63424830 0.36575170 0.00000000 1.0 0.62753589 0.37246411 0.00000000 1.0 0.62082347 0.37917653 0.00000000 1.0 0.61411106 0.38588894 0.00000000 1.0 0.60739864 0.39260136 0.00000000 1.0 0.60068623 0.39931377 0.00000000 1.0 0.59397381 0.40602619 0.00000000 1.0 0.58726140 0.41273860 0.00000000 1.0 0.58054898 0.41945102 0.00000000 1.0 0.57383657 0.42616343 0.00000000 1.0 0.56712415 0.43287585 0.00000000 1.0 0.56041174 0.43958826 0.00000000 1.0 0.55369932 0.44630068 0.00000000 1.0 0.54698691 0.45301309 0.00000000 1.0 0.54027449 0.45972551 0.00000000 1.0 0.53356208 0.46643792 0.00000000 1.0 0.52684966 0.47315034 0.00000000 1.0 0.52013725 0.47986275 0.00000000 1.0 0.51342483 0.48657517 0.00000000 1.0 0.50671242 0.49328758 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52684966 0.52684966 0.02963401 1.0 0.55369932 0.55369932 0.05926803 1.0 0.58054898 0.58054898 0.08890204 1.0 0.60739864 0.60739864 0.11853605 1.0 0.63424830 0.63424830 0.14817006 1.0 0.66109796 0.66109796 0.17780408 1.0 0.66109796 0.66109796 0.17780408 1.0 0.65726230 0.65726230 0.18547541 1.0 0.65342663 0.65342663 0.19314674 1.0 0.64959096 0.64959096 0.20081807 1.0 0.64575530 0.64575530 0.20848940 1.0 0.64191963 0.64191963 0.21616073 1.0 0.63808397 0.63808397 0.22383207 1.0 0.63424830 0.63424830 0.23150340 1.0 0.63041264 0.63041264 0.23917473 1.0 0.62657697 0.62657697 0.24684606 1.0 0.62274130 0.62274130 0.25451739 1.0 0.61890564 0.61890564 0.26218872 1.0 0.61506997 0.61506997 0.26986005 1.0 0.61123431 0.61123431 0.27753139 1.0 0.60739864 0.60739864 0.28520272 1.0 0.60356298 0.60356298 0.29287405 1.0 0.59972731 0.59972731 0.30054538 1.0 0.59589164 0.59589164 0.30821671 1.0 0.59205598 0.59205598 0.31588804 1.0 0.58822031 0.58822031 0.32355938 1.0 0.58438465 0.58438465 0.33123071 1.0 0.58054898 0.58054898 0.33890204 1.0 0.57671332 0.57671332 0.34657337 1.0 0.57287765 0.57287765 0.35424470 1.0 0.56904198 0.56904198 0.36191603 1.0 0.56520632 0.56520632 0.36958736 1.0 0.56137065 0.56137065 0.37725870 1.0 0.55753499 0.55753499 0.38493003 1.0 0.55369932 0.55369932 0.39260136 1.0 0.54986365 0.54986365 0.40027269 1.0 0.54602799 0.54602799 0.40794402 1.0 0.54219232 0.54219232 0.41561535 1.0 0.53835666 0.53835666 0.42328668 1.0 0.53452099 0.53452099 0.43095802 1.0 0.53068533 0.53068533 0.43862935 1.0 0.52684966 0.52684966 0.44630068 1.0 0.52301399 0.52301399 0.45397201 1.0 0.51917833 0.51917833 0.46164334 1.0 0.51534266 0.51534266 0.46931467 1.0 0.51150700 0.51150700 0.47698601 1.0 0.50767133 0.50767133 0.48465734 1.0 0.50383567 0.50383567 0.49232867 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52684966 0.02824184 0.02824184 1.0 0.55369932 0.05648367 0.05648367 1.0 0.58054898 0.08472551 0.08472551 1.0 0.60739864 0.11296735 0.11296735 1.0 0.63424830 0.14120918 0.14120918 1.0 0.66109796 0.16945102 0.16945102 1.0 0.68794762 0.19769286 0.19769286 1.0 0.71479728 0.22593469 0.22593469 1.0 0.74164694 0.25417653 0.25417653 1.0 0.76849660 0.28241837 0.28241837 1.0 0.79534626 0.31066020 0.31066020 1.0 0.82219592 0.33890204 0.33890204 1.0