! Pwscf input file created with ciftopw.py ! Compound: RbMnO2 &control calculation = 'bands' prefix = 'RbMnO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3863979674994003 celldm(2) = 1.1761663564519576 celldm(3) = 1.2902846855643360 celldm(4) = -0.2162692148444211 celldm(5) = 0.0233503829422574 celldm(6) = -0.1926247261975738 nat = 24 ntyp = 3 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 199 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 0.00000000 1.0 0.00000000 -0.45454545 0.00000000 1.0 0.00000000 -0.43181818 0.00000000 1.0 0.00000000 -0.40909091 0.00000000 1.0 0.00000000 -0.38636364 0.00000000 1.0 0.00000000 -0.36363636 0.00000000 1.0 0.00000000 -0.34090909 0.00000000 1.0 0.00000000 -0.31818182 -0.00000000 1.0 0.00000000 -0.29545455 0.00000000 1.0 0.00000000 -0.27272727 -0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22727273 -0.00000000 1.0 0.00000000 -0.20454545 0.00000000 1.0 0.00000000 -0.18181818 0.00000000 1.0 0.00000000 -0.15909091 0.00000000 1.0 0.00000000 -0.13636364 -0.00000000 1.0 0.00000000 -0.11363636 0.00000000 1.0 0.00000000 -0.09090909 0.00000000 1.0 0.00000000 -0.06818182 -0.00000000 1.0 0.00000000 -0.04545455 -0.00000000 1.0 0.00000000 -0.02272727 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 -0.00000000 0.00000000 1.0 0.04000000 -0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.08000000 -0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 -0.00000000 0.00000000 1.0 0.18000000 -0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.26000000 -0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 -0.00000000 0.00000000 1.0 0.32000000 -0.00000000 0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 -0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48333333 -0.48333333 0.00000000 1.0 0.46666667 -0.46666667 0.00000000 1.0 0.45000000 -0.45000000 0.00000000 1.0 0.43333333 -0.43333333 0.00000000 1.0 0.41666667 -0.41666667 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.38333333 -0.38333333 0.00000000 1.0 0.36666667 -0.36666667 0.00000000 1.0 0.35000000 -0.35000000 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31666667 -0.31666667 0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.28333333 -0.28333333 0.00000000 1.0 0.26666667 -0.26666667 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23333333 -0.23333333 0.00000000 1.0 0.21666667 -0.21666667 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.18333333 -0.18333333 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15000000 -0.15000000 0.00000000 1.0 0.13333333 -0.13333333 0.00000000 1.0 0.11666667 -0.11666667 0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.08333333 -0.08333333 -0.00000000 1.0 0.06666667 -0.06666667 0.00000000 1.0 0.05000000 -0.05000000 0.00000000 1.0 0.03333333 -0.03333333 0.00000000 1.0 0.01666667 -0.01666667 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01612903 0.00000000 0.01612903 1.0 -0.03225806 0.00000000 0.03225806 1.0 -0.04838710 0.00000000 0.04838710 1.0 -0.06451613 0.00000000 0.06451613 1.0 -0.08064516 0.00000000 0.08064516 1.0 -0.09677419 0.00000000 0.09677419 1.0 -0.11290323 0.00000000 0.11290323 1.0 -0.12903226 0.00000000 0.12903226 1.0 -0.14516129 0.00000000 0.14516129 1.0 -0.16129032 0.00000000 0.16129032 1.0 -0.17741935 0.00000000 0.17741935 1.0 -0.19354839 0.00000000 0.19354839 1.0 -0.20967742 0.00000000 0.20967742 1.0 -0.22580645 0.00000000 0.22580645 1.0 -0.24193548 0.00000000 0.24193548 1.0 -0.25806452 0.00000000 0.25806452 1.0 -0.27419355 0.00000000 0.27419355 1.0 -0.29032258 0.00000000 0.29032258 1.0 -0.30645161 0.00000000 0.30645161 1.0 -0.32258065 0.00000000 0.32258065 1.0 -0.33870968 0.00000000 0.33870968 1.0 -0.35483871 0.00000000 0.35483871 1.0 -0.37096774 0.00000000 0.37096774 1.0 -0.38709677 0.00000000 0.38709677 1.0 -0.40322581 0.00000000 0.40322581 1.0 -0.41935484 0.00000000 0.41935484 1.0 -0.43548387 0.00000000 0.43548387 1.0 -0.45161290 0.00000000 0.45161290 1.0 -0.46774194 0.00000000 0.46774194 1.0 -0.48387097 0.00000000 0.48387097 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48684211 -0.48684211 0.48684211 1.0 -0.47368421 -0.47368421 0.47368421 1.0 -0.46052632 -0.46052632 0.46052632 1.0 -0.44736842 -0.44736842 0.44736842 1.0 -0.43421053 -0.43421053 0.43421053 1.0 -0.42105263 -0.42105263 0.42105263 1.0 -0.40789474 -0.40789474 0.40789474 1.0 -0.39473684 -0.39473684 0.39473684 1.0 -0.38157895 -0.38157895 0.38157895 1.0 -0.36842105 -0.36842105 0.36842105 1.0 -0.35526316 -0.35526316 0.35526316 1.0 -0.34210526 -0.34210526 0.34210526 1.0 -0.32894737 -0.32894737 0.32894737 1.0 -0.31578947 -0.31578947 0.31578947 1.0 -0.30263158 -0.30263158 0.30263158 1.0 -0.28947368 -0.28947368 0.28947368 1.0 -0.27631579 -0.27631579 0.27631579 1.0 -0.26315789 -0.26315789 0.26315789 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23684211 -0.23684211 0.23684211 1.0 -0.22368421 -0.22368421 0.22368421 1.0 -0.21052632 -0.21052632 0.21052632 1.0 -0.19736842 -0.19736842 0.19736842 1.0 -0.18421053 -0.18421053 0.18421053 1.0 -0.17105263 -0.17105263 0.17105263 1.0 -0.15789474 -0.15789474 0.15789474 1.0 -0.14473684 -0.14473684 0.14473684 1.0 -0.13157895 -0.13157895 0.13157895 1.0 -0.11842105 -0.11842105 0.11842105 1.0 -0.10526316 -0.10526316 0.10526316 1.0 -0.09210526 -0.09210526 0.09210526 1.0 -0.07894737 -0.07894737 0.07894737 1.0 -0.06578947 -0.06578947 0.06578947 1.0 -0.05263158 -0.05263158 0.05263158 1.0 -0.03947368 -0.03947368 0.03947368 1.0 -0.02631579 -0.02631579 0.02631579 1.0 -0.01315789 -0.01315789 0.01315789 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48076923 0.48076923 1.0 0.00000000 -0.46153846 0.46153846 1.0 0.00000000 -0.44230769 0.44230769 1.0 0.00000000 -0.42307692 0.42307692 1.0 0.00000000 -0.40384615 0.40384615 1.0 0.00000000 -0.38461538 0.38461538 1.0 0.00000000 -0.36538462 0.36538462 1.0 0.00000000 -0.34615385 0.34615385 1.0 0.00000000 -0.32692308 0.32692308 1.0 0.00000000 -0.30769231 0.30769231 1.0 0.00000000 -0.28846154 0.28846154 1.0 0.00000000 -0.26923077 0.26923077 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23076923 0.23076923 1.0 0.00000000 -0.21153846 0.21153846 1.0 0.00000000 -0.19230769 0.19230769 1.0 0.00000000 -0.17307692 0.17307692 1.0 0.00000000 -0.15384615 0.15384615 1.0 0.00000000 -0.13461538 0.13461538 1.0 0.00000000 -0.11538462 0.11538462 1.0 0.00000000 -0.09615385 0.09615385 1.0 0.00000000 -0.07692308 0.07692308 1.0 0.00000000 -0.05769231 0.05769231 1.0 0.00000000 -0.03846154 0.03846154 1.0 0.00000000 -0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0