! Pwscf input file created with pymatgen.py ! Compound: Rb2Te &control calculation = 'bands' prefix = 'Rb2Te' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0943656635518746 celldm(2) = 1.0000000000000002 celldm(3) = 1.2667594170222825 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5042298822278695 nat = 6 ntyp = 2 ecutwfc = 35.00000000 ecutrho = 259.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Te 127.6000 Te.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 308 0.00000000 0.00000000 0.00000000 1.0 0.00923322 0.00923322 0.00000000 1.0 0.01846644 0.01846644 0.00000000 1.0 0.02769967 0.02769967 0.00000000 1.0 0.03693289 0.03693289 0.00000000 1.0 0.04616611 0.04616611 0.00000000 1.0 0.05539933 0.05539933 0.00000000 1.0 0.06463256 0.06463256 0.00000000 1.0 0.07386578 0.07386578 0.00000000 1.0 0.08309900 0.08309900 0.00000000 1.0 0.09233222 0.09233222 0.00000000 1.0 0.10156545 0.10156545 0.00000000 1.0 0.11079867 0.11079867 0.00000000 1.0 0.12003189 0.12003189 0.00000000 1.0 0.12926511 0.12926511 0.00000000 1.0 0.13849833 0.13849833 0.00000000 1.0 0.14773156 0.14773156 0.00000000 1.0 0.15696478 0.15696478 0.00000000 1.0 0.16619800 0.16619800 0.00000000 1.0 0.17543122 0.17543122 0.00000000 1.0 0.18466445 0.18466445 0.00000000 1.0 0.19389767 0.19389767 0.00000000 1.0 0.20313089 0.20313089 0.00000000 1.0 0.21236411 0.21236411 0.00000000 1.0 0.22159734 0.22159734 0.00000000 1.0 0.23083056 0.23083056 0.00000000 1.0 0.24006378 0.24006378 0.00000000 1.0 0.24929700 0.24929700 0.00000000 1.0 0.25853022 0.25853022 0.00000000 1.0 0.26776345 0.26776345 0.00000000 1.0 0.27699667 0.27699667 0.00000000 1.0 0.28622989 0.28622989 0.00000000 1.0 0.29546311 0.29546311 0.00000000 1.0 0.30469634 0.30469634 0.00000000 1.0 0.31392956 0.31392956 0.00000000 1.0 0.32316278 0.32316278 0.00000000 1.0 0.33239600 0.33239600 0.00000000 1.0 0.33239600 0.33239600 0.00000000 1.0 0.31392956 0.34170734 0.00000000 1.0 0.29546311 0.35101867 0.00000000 1.0 0.27699667 0.36033000 0.00000000 1.0 0.25853022 0.36964134 0.00000000 1.0 0.24006378 0.37895267 0.00000000 1.0 0.22159734 0.38826400 0.00000000 1.0 0.20313089 0.39757533 0.00000000 1.0 0.18466445 0.40688667 0.00000000 1.0 0.16619800 0.41619800 0.00000000 1.0 0.14773156 0.42550933 0.00000000 1.0 0.12926511 0.43482067 0.00000000 1.0 0.11079867 0.44413200 0.00000000 1.0 0.09233222 0.45344333 0.00000000 1.0 0.07386578 0.46275467 0.00000000 1.0 0.05539933 0.47206600 0.00000000 1.0 0.03693289 0.48137733 0.00000000 1.0 0.01846644 0.49068867 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02272727 1.0 -0.00000000 0.50000000 0.04545455 1.0 -0.00000000 0.50000000 0.06818182 1.0 -0.00000000 0.50000000 0.09090909 1.0 -0.00000000 0.50000000 0.11363636 1.0 -0.00000000 0.50000000 0.13636364 1.0 -0.00000000 0.50000000 0.15909091 1.0 -0.00000000 0.50000000 0.18181818 1.0 -0.00000000 0.50000000 0.20454545 1.0 -0.00000000 0.50000000 0.22727273 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27272727 1.0 -0.00000000 0.50000000 0.29545455 1.0 -0.00000000 0.50000000 0.31818182 1.0 -0.00000000 0.50000000 0.34090909 1.0 -0.00000000 0.50000000 0.36363636 1.0 -0.00000000 0.50000000 0.38636364 1.0 -0.00000000 0.50000000 0.40909091 1.0 -0.00000000 0.50000000 0.43181818 1.0 -0.00000000 0.50000000 0.45454545 1.0 -0.00000000 0.50000000 0.47727273 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01846644 0.49068867 0.50000000 1.0 0.03693289 0.48137733 0.50000000 1.0 0.05539933 0.47206600 0.50000000 1.0 0.07386578 0.46275467 0.50000000 1.0 0.09233222 0.45344333 0.50000000 1.0 0.11079867 0.44413200 0.50000000 1.0 0.12926511 0.43482067 0.50000000 1.0 0.14773156 0.42550933 0.50000000 1.0 0.16619800 0.41619800 0.50000000 1.0 0.18466445 0.40688667 0.50000000 1.0 0.20313089 0.39757533 0.50000000 1.0 0.22159734 0.38826400 0.50000000 1.0 0.24006378 0.37895267 0.50000000 1.0 0.25853022 0.36964134 0.50000000 1.0 0.27699667 0.36033000 0.50000000 1.0 0.29546311 0.35101867 0.50000000 1.0 0.31392956 0.34170734 0.50000000 1.0 0.33239600 0.33239600 0.50000000 1.0 0.33239600 0.33239600 0.50000000 1.0 0.32316278 0.32316278 0.50000000 1.0 0.31392956 0.31392956 0.50000000 1.0 0.30469634 0.30469634 0.50000000 1.0 0.29546311 0.29546311 0.50000000 1.0 0.28622989 0.28622989 0.50000000 1.0 0.27699667 0.27699667 0.50000000 1.0 0.26776345 0.26776345 0.50000000 1.0 0.25853022 0.25853022 0.50000000 1.0 0.24929700 0.24929700 0.50000000 1.0 0.24006378 0.24006378 0.50000000 1.0 0.23083056 0.23083056 0.50000000 1.0 0.22159734 0.22159734 0.50000000 1.0 0.21236411 0.21236411 0.50000000 1.0 0.20313089 0.20313089 0.50000000 1.0 0.19389767 0.19389767 0.50000000 1.0 0.18466445 0.18466445 0.50000000 1.0 0.17543122 0.17543122 0.50000000 1.0 0.16619800 0.16619800 0.50000000 1.0 0.15696478 0.15696478 0.50000000 1.0 0.14773156 0.14773156 0.50000000 1.0 0.13849833 0.13849833 0.50000000 1.0 0.12926511 0.12926511 0.50000000 1.0 0.12003189 0.12003189 0.50000000 1.0 0.11079867 0.11079867 0.50000000 1.0 0.10156545 0.10156545 0.50000000 1.0 0.09233222 0.09233222 0.50000000 1.0 0.08309900 0.08309900 0.50000000 1.0 0.07386578 0.07386578 0.50000000 1.0 0.06463256 0.06463256 0.50000000 1.0 0.05539933 0.05539933 0.50000000 1.0 0.04616611 0.04616611 0.50000000 1.0 0.03693289 0.03693289 0.50000000 1.0 0.02769967 0.02769967 0.50000000 1.0 0.01846644 0.01846644 0.50000000 1.0 0.00923322 0.00923322 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 -0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.38636364 1.0 -0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.31818182 1.0 -0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 -0.00000000 0.09090909 1.0 -0.00000000 0.00000000 0.06818182 1.0 0.00000000 -0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01612903 0.01612903 0.00000000 1.0 -0.03225806 0.03225806 0.00000000 1.0 -0.04838710 0.04838710 0.00000000 1.0 -0.06451613 0.06451613 0.00000000 1.0 -0.08064516 0.08064516 0.00000000 1.0 -0.09677419 0.09677419 0.00000000 1.0 -0.11290323 0.11290323 0.00000000 1.0 -0.12903226 0.12903226 0.00000000 1.0 -0.14516129 0.14516129 0.00000000 1.0 -0.16129032 0.16129032 0.00000000 1.0 -0.17741935 0.17741935 0.00000000 1.0 -0.19354839 0.19354839 0.00000000 1.0 -0.20967742 0.20967742 0.00000000 1.0 -0.22580645 0.22580645 0.00000000 1.0 -0.24193548 0.24193548 0.00000000 1.0 -0.25806452 0.25806452 0.00000000 1.0 -0.27419355 0.27419355 0.00000000 1.0 -0.29032258 0.29032258 0.00000000 1.0 -0.30645161 0.30645161 0.00000000 1.0 -0.32258065 0.32258065 0.00000000 1.0 -0.33870968 0.33870968 0.00000000 1.0 -0.35483871 0.35483871 0.00000000 1.0 -0.37096774 0.37096774 0.00000000 1.0 -0.38709677 0.38709677 0.00000000 1.0 -0.40322581 0.40322581 0.00000000 1.0 -0.41935484 0.41935484 0.00000000 1.0 -0.43548387 0.43548387 0.00000000 1.0 -0.45161290 0.45161290 0.00000000 1.0 -0.46774194 0.46774194 0.00000000 1.0 -0.48387097 0.48387097 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49117874 0.50882126 0.00000000 1.0 -0.48235747 0.51764253 0.00000000 1.0 -0.47353621 0.52646379 0.00000000 1.0 -0.46471495 0.53528505 0.00000000 1.0 -0.45589368 0.54410632 0.00000000 1.0 -0.44707242 0.55292758 0.00000000 1.0 -0.43825116 0.56174884 0.00000000 1.0 -0.42942990 0.57057010 0.00000000 1.0 -0.42060863 0.57939137 0.00000000 1.0 -0.41178737 0.58821263 0.00000000 1.0 -0.40296611 0.59703389 0.00000000 1.0 -0.39414484 0.60585516 0.00000000 1.0 -0.38532358 0.61467642 0.00000000 1.0 -0.37650232 0.62349768 0.00000000 1.0 -0.36768105 0.63231895 0.00000000 1.0 -0.35885979 0.64114021 0.00000000 1.0 -0.35003853 0.64996147 0.00000000 1.0 -0.34121727 0.65878273 0.00000000 1.0 -0.33239600 0.66760400 0.00000000 1.0 -0.33239600 0.66760400 0.00000000 1.0 -0.33239600 0.66760400 0.02272727 1.0 -0.33239600 0.66760400 0.04545455 1.0 -0.33239600 0.66760400 0.06818182 1.0 -0.33239600 0.66760400 0.09090909 1.0 -0.33239600 0.66760400 0.11363636 1.0 -0.33239600 0.66760400 0.13636364 1.0 -0.33239600 0.66760400 0.15909091 1.0 -0.33239600 0.66760400 0.18181818 1.0 -0.33239600 0.66760400 0.20454545 1.0 -0.33239600 0.66760400 0.22727273 1.0 -0.33239600 0.66760400 0.25000000 1.0 -0.33239600 0.66760400 0.27272727 1.0 -0.33239600 0.66760400 0.29545455 1.0 -0.33239600 0.66760400 0.31818182 1.0 -0.33239600 0.66760400 0.34090909 1.0 -0.33239600 0.66760400 0.36363636 1.0 -0.33239600 0.66760400 0.38636364 1.0 -0.33239600 0.66760400 0.40909091 1.0 -0.33239600 0.66760400 0.43181818 1.0 -0.33239600 0.66760400 0.45454545 1.0 -0.33239600 0.66760400 0.47727273 1.0 -0.33239600 0.66760400 0.50000000 1.0 -0.33239600 0.66760400 0.50000000 1.0 -0.34121727 0.65878273 0.50000000 1.0 -0.35003853 0.64996147 0.50000000 1.0 -0.35885979 0.64114021 0.50000000 1.0 -0.36768105 0.63231895 0.50000000 1.0 -0.37650232 0.62349768 0.50000000 1.0 -0.38532358 0.61467642 0.50000000 1.0 -0.39414484 0.60585516 0.50000000 1.0 -0.40296611 0.59703389 0.50000000 1.0 -0.41178737 0.58821263 0.50000000 1.0 -0.42060863 0.57939137 0.50000000 1.0 -0.42942990 0.57057010 0.50000000 1.0 -0.43825116 0.56174884 0.50000000 1.0 -0.44707242 0.55292758 0.50000000 1.0 -0.45589368 0.54410632 0.50000000 1.0 -0.46471495 0.53528505 0.50000000 1.0 -0.47353621 0.52646379 0.50000000 1.0 -0.48235747 0.51764253 0.50000000 1.0 -0.49117874 0.50882126 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47727273 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.43181818 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.38636364 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.34090909 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.29545455 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.20454545 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.15909091 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.11363636 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.06818182 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.02272727 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01612903 0.01612903 0.50000000 1.0 -0.03225806 0.03225806 0.50000000 1.0 -0.04838710 0.04838710 0.50000000 1.0 -0.06451613 0.06451613 0.50000000 1.0 -0.08064516 0.08064516 0.50000000 1.0 -0.09677419 0.09677419 0.50000000 1.0 -0.11290323 0.11290323 0.50000000 1.0 -0.12903226 0.12903226 0.50000000 1.0 -0.14516129 0.14516129 0.50000000 1.0 -0.16129032 0.16129032 0.50000000 1.0 -0.17741935 0.17741935 0.50000000 1.0 -0.19354839 0.19354839 0.50000000 1.0 -0.20967742 0.20967742 0.50000000 1.0 -0.22580645 0.22580645 0.50000000 1.0 -0.24193548 0.24193548 0.50000000 1.0 -0.25806452 0.25806452 0.50000000 1.0 -0.27419355 0.27419355 0.50000000 1.0 -0.29032258 0.29032258 0.50000000 1.0 -0.30645161 0.30645161 0.50000000 1.0 -0.32258065 0.32258065 0.50000000 1.0 -0.33870968 0.33870968 0.50000000 1.0 -0.35483871 0.35483871 0.50000000 1.0 -0.37096774 0.37096774 0.50000000 1.0 -0.38709677 0.38709677 0.50000000 1.0 -0.40322581 0.40322581 0.50000000 1.0 -0.41935484 0.41935484 0.50000000 1.0 -0.43548387 0.43548387 0.50000000 1.0 -0.45161290 0.45161290 0.50000000 1.0 -0.46774194 0.46774194 0.50000000 1.0 -0.48387097 0.48387097 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0