! Pwscf input file created with ciftopw.py ! Compound: Rb2CdCl4 &control calculation = 'bands' prefix = 'Rb2CdCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7470922007850866 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8281854427914811 celldm(5) = -0.8281854427914811 celldm(6) = 0.6563708855829623 nat = 7 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01162791 1.0 0.00000000 -0.00000000 0.02325581 1.0 0.00000000 -0.00000000 0.03488372 1.0 0.00000000 -0.00000000 0.04651163 1.0 0.00000000 -0.00000000 0.05813953 1.0 0.00000000 -0.00000000 0.06976744 1.0 0.00000000 -0.00000000 0.08139535 1.0 0.00000000 -0.00000000 0.09302326 1.0 0.00000000 -0.00000000 0.10465116 1.0 0.00000000 -0.00000000 0.11627907 1.0 0.00000000 -0.00000000 0.12790698 1.0 0.00000000 -0.00000000 0.13953488 1.0 0.00000000 0.00000000 0.15116279 1.0 0.00000000 -0.00000000 0.16279070 1.0 0.00000000 -0.00000000 0.17441860 1.0 0.00000000 -0.00000000 0.18604651 1.0 0.00000000 -0.00000000 0.19767442 1.0 0.00000000 -0.00000000 0.20930233 1.0 0.00000000 -0.00000000 0.22093023 1.0 0.00000000 -0.00000000 0.23255814 1.0 0.00000000 -0.00000000 0.24418605 1.0 0.00000000 -0.00000000 0.25581395 1.0 0.00000000 -0.00000000 0.26744186 1.0 0.00000000 -0.00000000 0.27906977 1.0 0.00000000 -0.00000000 0.29069767 1.0 0.00000000 0.00000000 0.30232558 1.0 0.00000000 0.00000000 0.31395349 1.0 0.00000000 -0.00000000 0.32558140 1.0 0.00000000 0.00000000 0.33720930 1.0 0.00000000 -0.00000000 0.34883721 1.0 0.00000000 -0.00000000 0.36046512 1.0 0.00000000 -0.00000000 0.37209302 1.0 0.00000000 -0.00000000 0.38372093 1.0 0.00000000 -0.00000000 0.39534884 1.0 0.00000000 -0.00000000 0.40697674 1.0 0.00000000 -0.00000000 0.41860465 1.0 0.00000000 -0.00000000 0.43023256 1.0 0.00000000 -0.00000000 0.44186047 1.0 0.00000000 -0.00000000 0.45348837 1.0 0.00000000 -0.00000000 0.46511628 1.0 0.00000000 -0.00000000 0.47674419 1.0 0.00000000 -0.00000000 0.48837209 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01037295 0.01037295 0.50000000 1.0 -0.02074590 0.02074590 0.50000000 1.0 -0.03111886 0.03111886 0.50000000 1.0 -0.04149181 0.04149181 0.50000000 1.0 -0.05186476 0.05186476 0.50000000 1.0 -0.05186476 0.05186476 0.50000000 1.0 -0.05986718 0.05986718 0.49199759 1.0 -0.06786959 0.06786959 0.48399517 1.0 -0.07587201 0.07587201 0.47599276 1.0 -0.08387442 0.08387442 0.46799034 1.0 -0.09187684 0.09187684 0.45998793 1.0 -0.09987925 0.09987925 0.45198551 1.0 -0.10788167 0.10788167 0.44398310 1.0 -0.11588408 0.11588408 0.43598068 1.0 -0.12388650 0.12388650 0.42797827 1.0 -0.13188891 0.13188891 0.41997585 1.0 -0.13989133 0.13989133 0.41197344 1.0 -0.14789374 0.14789374 0.40397102 1.0 -0.15589616 0.15589616 0.39596861 1.0 -0.16389857 0.16389857 0.38796619 1.0 -0.17190099 0.17190099 0.37996378 1.0 -0.17990340 0.17990340 0.37196136 1.0 -0.18790582 0.18790582 0.36395895 1.0 -0.19590823 0.19590823 0.35595653 1.0 -0.20391065 0.20391065 0.34795412 1.0 -0.21191306 0.21191306 0.33995170 1.0 -0.21991548 0.21991548 0.33194929 1.0 -0.22791789 0.22791789 0.32394687 1.0 -0.23592031 0.23592031 0.31594446 1.0 -0.24392272 0.24392272 0.30794204 1.0 -0.25192514 0.25192514 0.29993963 1.0 -0.25992755 0.25992755 0.29193721 1.0 -0.26792997 0.26792997 0.28393480 1.0 -0.27593238 0.27593238 0.27593238 1.0 -0.27593238 0.27593238 0.27593238 1.0 -0.26781672 0.26781672 0.26781672 1.0 -0.25970106 0.25970106 0.25970106 1.0 -0.25158541 0.25158541 0.25158541 1.0 -0.24346975 0.24346975 0.24346975 1.0 -0.23535409 0.23535409 0.23535409 1.0 -0.22723843 0.22723843 0.22723843 1.0 -0.21912277 0.21912277 0.21912277 1.0 -0.21100711 0.21100711 0.21100711 1.0 -0.20289146 0.20289146 0.20289146 1.0 -0.19477580 0.19477580 0.19477580 1.0 -0.18666014 0.18666014 0.18666014 1.0 -0.17854448 0.17854448 0.17854448 1.0 -0.17042882 0.17042882 0.17042882 1.0 -0.16231316 0.16231316 0.16231316 1.0 -0.15419751 0.15419751 0.15419751 1.0 -0.14608185 0.14608185 0.14608185 1.0 -0.13796619 0.13796619 0.13796619 1.0 -0.12985053 0.12985053 0.12985053 1.0 -0.12173487 0.12173487 0.12173487 1.0 -0.11361922 0.11361922 0.11361922 1.0 -0.10550356 0.10550356 0.10550356 1.0 -0.09738790 0.09738790 0.09738790 1.0 -0.08927224 0.08927224 0.08927224 1.0 -0.08115658 0.08115658 0.08115658 1.0 -0.07304092 0.07304092 0.07304092 1.0 -0.06492527 0.06492527 0.06492527 1.0 -0.05680961 0.05680961 0.05680961 1.0 -0.04869395 0.04869395 0.04869395 1.0 -0.04057829 0.04057829 0.04057829 1.0 -0.03246263 0.03246263 0.03246263 1.0 -0.02434697 0.02434697 0.02434697 1.0 -0.01623132 0.01623132 0.01623132 1.0 -0.00811566 0.00811566 0.00811566 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49199759 0.50800241 -0.49199759 1.0 0.48399517 0.51600483 -0.48399517 1.0 0.47599276 0.52400724 -0.47599276 1.0 0.46799034 0.53200966 -0.46799034 1.0 0.45998793 0.54001207 -0.45998793 1.0 0.45198551 0.54801449 -0.45198551 1.0 0.44398310 0.55601690 -0.44398310 1.0 0.43598068 0.56401932 -0.43598068 1.0 0.42797827 0.57202173 -0.42797827 1.0 0.41997585 0.58002415 -0.41997585 1.0 0.41197344 0.58802656 -0.41197344 1.0 0.40397102 0.59602898 -0.40397102 1.0 0.39596861 0.60403139 -0.39596861 1.0 0.38796619 0.61203381 -0.38796619 1.0 0.37996378 0.62003622 -0.37996378 1.0 0.37196136 0.62803864 -0.37196136 1.0 0.36395895 0.63604105 -0.36395895 1.0 0.35595653 0.64404347 -0.35595653 1.0 0.34795412 0.65204588 -0.34795412 1.0 0.33995170 0.66004830 -0.33995170 1.0 0.33194929 0.66805071 -0.33194929 1.0 0.32394687 0.67605313 -0.32394687 1.0 0.31594446 0.68405554 -0.31594446 1.0 0.30794204 0.69205796 -0.30794204 1.0 0.29993963 0.70006037 -0.29993963 1.0 0.29193721 0.70806279 -0.29193721 1.0 0.28393480 0.71606520 -0.28393480 1.0 0.27593238 0.72406762 -0.27593238 1.0 0.27593238 0.72406762 -0.27593238 1.0 0.25084762 0.70369784 -0.25084762 1.0 0.22576286 0.68332805 -0.22576286 1.0 0.20067809 0.66295827 -0.20067809 1.0 0.17559333 0.64258849 -0.17559333 1.0 0.15050857 0.62221870 -0.15050857 1.0 0.12542381 0.60184892 -0.12542381 1.0 0.10033905 0.58147913 -0.10033905 1.0 0.07525429 0.56110935 -0.07525429 1.0 0.05016952 0.54073957 -0.05016952 1.0 0.02508476 0.52036978 -0.02508476 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00806452 0.49193548 0.00806452 1.0 0.01612903 0.48387097 0.01612903 1.0 0.02419355 0.47580645 0.02419355 1.0 0.03225806 0.46774194 0.03225806 1.0 0.04032258 0.45967742 0.04032258 1.0 0.04838710 0.45161290 0.04838710 1.0 0.05645161 0.44354839 0.05645161 1.0 0.06451613 0.43548387 0.06451613 1.0 0.07258065 0.42741935 0.07258065 1.0 0.08064516 0.41935484 0.08064516 1.0 0.08870968 0.41129032 0.08870968 1.0 0.09677419 0.40322581 0.09677419 1.0 0.10483871 0.39516129 0.10483871 1.0 0.11290323 0.38709677 0.11290323 1.0 0.12096774 0.37903226 0.12096774 1.0 0.12903226 0.37096774 0.12903226 1.0 0.13709677 0.36290323 0.13709677 1.0 0.14516129 0.35483871 0.14516129 1.0 0.15322581 0.34677419 0.15322581 1.0 0.16129032 0.33870968 0.16129032 1.0 0.16935484 0.33064516 0.16935484 1.0 0.17741935 0.32258065 0.17741935 1.0 0.18548387 0.31451613 0.18548387 1.0 0.19354839 0.30645161 0.19354839 1.0 0.20161290 0.29838710 0.20161290 1.0 0.20967742 0.29032258 0.20967742 1.0 0.21774194 0.28225806 0.21774194 1.0 0.22580645 0.27419355 0.22580645 1.0 0.23387097 0.26612903 0.23387097 1.0 0.24193548 0.25806452 0.24193548 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27272727 0.27272727 0.22255775 1.0 0.29545455 0.29545455 0.19511550 1.0 0.31818182 0.31818182 0.16767325 1.0 0.34090909 0.34090909 0.14023100 1.0 0.36363636 0.36363636 0.11278875 1.0 0.38636364 0.38636364 0.08534649 1.0 0.40909091 0.40909091 0.05790424 1.0 0.43181818 0.43181818 0.03046199 1.0 0.45454545 0.45454545 0.00301974 1.0 0.47727273 0.47727273 -0.02442251 1.0 0.50000000 0.50000000 -0.05186476 1.0 0.50000000 0.50000000 -0.05186476 1.0 0.50000000 0.50000000 -0.06335541 1.0 0.50000000 0.50000000 -0.07484605 1.0 0.50000000 0.50000000 -0.08633670 1.0 0.50000000 0.50000000 -0.09782735 1.0 0.50000000 0.50000000 -0.10931800 1.0 0.50000000 0.50000000 -0.12080864 1.0 0.50000000 0.50000000 -0.13229929 1.0 0.50000000 0.50000000 -0.14378994 1.0 0.50000000 0.50000000 -0.15528058 1.0 0.50000000 0.50000000 -0.16677123 1.0 0.50000000 0.50000000 -0.17826188 1.0 0.50000000 0.50000000 -0.18975253 1.0 0.50000000 0.50000000 -0.20124317 1.0 0.50000000 0.50000000 -0.21273382 1.0 0.50000000 0.50000000 -0.22422447 1.0 0.50000000 0.50000000 -0.23571511 1.0 0.50000000 0.50000000 -0.24720576 1.0 0.50000000 0.50000000 -0.25869641 1.0 0.50000000 0.50000000 -0.27018706 1.0 0.50000000 0.50000000 -0.28167770 1.0 0.50000000 0.50000000 -0.29316835 1.0 0.50000000 0.50000000 -0.30465900 1.0 0.50000000 0.50000000 -0.31614965 1.0 0.50000000 0.50000000 -0.32764029 1.0 0.50000000 0.50000000 -0.33913094 1.0 0.50000000 0.50000000 -0.35062159 1.0 0.50000000 0.50000000 -0.36211223 1.0 0.50000000 0.50000000 -0.37360288 1.0 0.50000000 0.50000000 -0.38509353 1.0 0.50000000 0.50000000 -0.39658418 1.0 0.50000000 0.50000000 -0.40807482 1.0 0.50000000 0.50000000 -0.41956547 1.0 0.50000000 0.50000000 -0.43105612 1.0 0.50000000 0.50000000 -0.44254676 1.0 0.50000000 0.50000000 -0.45403741 1.0 0.50000000 0.50000000 -0.46552806 1.0 0.50000000 0.50000000 -0.47701871 1.0 0.50000000 0.50000000 -0.48850935 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0