! Pwscf input file created with pymatgen.py ! Compound: ReNCl4 &control calculation = 'bands' prefix = 'ReNCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6666183373730004 celldm(2) = 1.5253308509674568 celldm(3) = 1.5271380964818964 celldm(4) = 0.1057007796535706 celldm(5) = -0.3243779003100008 celldm(6) = -0.3268642338086499 nat = 6 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 321.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 -0.00000000 1.0 0.00000000 -0.46296296 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.42592593 0.00000000 1.0 0.00000000 -0.40740741 0.00000000 1.0 0.00000000 -0.38888889 0.00000000 1.0 0.00000000 -0.37037037 0.00000000 1.0 0.00000000 -0.35185185 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.31481481 0.00000000 1.0 0.00000000 -0.29629630 0.00000000 1.0 0.00000000 -0.27777778 -0.00000000 1.0 0.00000000 -0.25925926 0.00000000 1.0 0.00000000 -0.24074074 0.00000000 1.0 0.00000000 -0.22222222 0.00000000 1.0 0.00000000 -0.20370370 0.00000000 1.0 0.00000000 -0.18518519 -0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.14814815 0.00000000 1.0 0.00000000 -0.12962963 -0.00000000 1.0 0.00000000 -0.11111111 0.00000000 1.0 0.00000000 -0.09259259 -0.00000000 1.0 0.00000000 -0.07407407 0.00000000 1.0 0.00000000 -0.05555556 -0.00000000 1.0 0.00000000 -0.03703704 0.00000000 1.0 0.00000000 -0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 -0.00000000 1.0 0.02272727 0.00000000 -0.00000000 1.0 0.03409091 0.00000000 -0.00000000 1.0 0.04545455 0.00000000 -0.00000000 1.0 0.05681818 -0.00000000 0.00000000 1.0 0.06818182 0.00000000 -0.00000000 1.0 0.07954545 0.00000000 0.00000000 1.0 0.09090909 0.00000000 -0.00000000 1.0 0.10227273 0.00000000 -0.00000000 1.0 0.11363636 -0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13636364 0.00000000 -0.00000000 1.0 0.14772727 0.00000000 -0.00000000 1.0 0.15909091 0.00000000 0.00000000 1.0 0.17045455 0.00000000 -0.00000000 1.0 0.18181818 0.00000000 -0.00000000 1.0 0.19318182 0.00000000 0.00000000 1.0 0.20454545 0.00000000 -0.00000000 1.0 0.21590909 0.00000000 0.00000000 1.0 0.22727273 -0.00000000 0.00000000 1.0 0.23863636 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26136364 0.00000000 -0.00000000 1.0 0.27272727 0.00000000 -0.00000000 1.0 0.28409091 0.00000000 -0.00000000 1.0 0.29545455 0.00000000 -0.00000000 1.0 0.30681818 0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.32954545 0.00000000 0.00000000 1.0 0.34090909 0.00000000 -0.00000000 1.0 0.35227273 0.00000000 -0.00000000 1.0 0.36363636 0.00000000 -0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38636364 0.00000000 0.00000000 1.0 0.39772727 0.00000000 0.00000000 1.0 0.40909091 0.00000000 -0.00000000 1.0 0.42045455 0.00000000 0.00000000 1.0 0.43181818 0.00000000 0.00000000 1.0 0.44318182 0.00000000 0.00000000 1.0 0.45454545 -0.00000000 0.00000000 1.0 0.46590909 0.00000000 0.00000000 1.0 0.47727273 0.00000000 0.00000000 1.0 0.48863636 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48863636 -0.48863636 0.00000000 1.0 0.47727273 -0.47727273 0.00000000 1.0 0.46590909 -0.46590909 0.00000000 1.0 0.45454545 -0.45454545 0.00000000 1.0 0.44318182 -0.44318182 0.00000000 1.0 0.43181818 -0.43181818 0.00000000 1.0 0.42045455 -0.42045455 0.00000000 1.0 0.40909091 -0.40909091 0.00000000 1.0 0.39772727 -0.39772727 -0.00000000 1.0 0.38636364 -0.38636364 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.36363636 -0.36363636 -0.00000000 1.0 0.35227273 -0.35227273 -0.00000000 1.0 0.34090909 -0.34090909 0.00000000 1.0 0.32954545 -0.32954545 0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.30681818 -0.30681818 0.00000000 1.0 0.29545455 -0.29545455 0.00000000 1.0 0.28409091 -0.28409091 0.00000000 1.0 0.27272727 -0.27272727 0.00000000 1.0 0.26136364 -0.26136364 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23863636 -0.23863636 0.00000000 1.0 0.22727273 -0.22727273 0.00000000 1.0 0.21590909 -0.21590909 0.00000000 1.0 0.20454545 -0.20454545 -0.00000000 1.0 0.19318182 -0.19318182 0.00000000 1.0 0.18181818 -0.18181818 -0.00000000 1.0 0.17045455 -0.17045455 0.00000000 1.0 0.15909091 -0.15909091 0.00000000 1.0 0.14772727 -0.14772727 0.00000000 1.0 0.13636364 -0.13636364 0.00000000 1.0 0.12500000 -0.12500000 -0.00000000 1.0 0.11363636 -0.11363636 -0.00000000 1.0 0.10227273 -0.10227273 0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.07954545 -0.07954545 -0.00000000 1.0 0.06818182 -0.06818182 0.00000000 1.0 0.05681818 -0.05681818 0.00000000 1.0 0.04545455 -0.04545455 0.00000000 1.0 0.03409091 -0.03409091 -0.00000000 1.0 0.02272727 -0.02272727 -0.00000000 1.0 0.01136364 -0.01136364 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01136364 0.00000000 0.01136364 1.0 -0.02272727 0.00000000 0.02272727 1.0 -0.03409091 0.00000000 0.03409091 1.0 -0.04545455 0.00000000 0.04545455 1.0 -0.05681818 0.00000000 0.05681818 1.0 -0.06818182 0.00000000 0.06818182 1.0 -0.07954545 -0.00000000 0.07954545 1.0 -0.09090909 0.00000000 0.09090909 1.0 -0.10227273 -0.00000000 0.10227273 1.0 -0.11363636 0.00000000 0.11363636 1.0 -0.12500000 -0.00000000 0.12500000 1.0 -0.13636364 0.00000000 0.13636364 1.0 -0.14772727 -0.00000000 0.14772727 1.0 -0.15909091 -0.00000000 0.15909091 1.0 -0.17045455 -0.00000000 0.17045455 1.0 -0.18181818 0.00000000 0.18181818 1.0 -0.19318182 -0.00000000 0.19318182 1.0 -0.20454545 -0.00000000 0.20454545 1.0 -0.21590909 0.00000000 0.21590909 1.0 -0.22727273 0.00000000 0.22727273 1.0 -0.23863636 -0.00000000 0.23863636 1.0 -0.25000000 -0.00000000 0.25000000 1.0 -0.26136364 -0.00000000 0.26136364 1.0 -0.27272727 0.00000000 0.27272727 1.0 -0.28409091 0.00000000 0.28409091 1.0 -0.29545455 -0.00000000 0.29545455 1.0 -0.30681818 0.00000000 0.30681818 1.0 -0.31818182 -0.00000000 0.31818182 1.0 -0.32954545 0.00000000 0.32954545 1.0 -0.34090909 -0.00000000 0.34090909 1.0 -0.35227273 -0.00000000 0.35227273 1.0 -0.36363636 0.00000000 0.36363636 1.0 -0.37500000 -0.00000000 0.37500000 1.0 -0.38636364 -0.00000000 0.38636364 1.0 -0.39772727 -0.00000000 0.39772727 1.0 -0.40909091 -0.00000000 0.40909091 1.0 -0.42045455 -0.00000000 0.42045455 1.0 -0.43181818 0.00000000 0.43181818 1.0 -0.44318182 0.00000000 0.44318182 1.0 -0.45454545 0.00000000 0.45454545 1.0 -0.46590909 -0.00000000 0.46590909 1.0 -0.47727273 -0.00000000 0.47727273 1.0 -0.48863636 0.00000000 0.48863636 1.0 -0.50000000 -0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.49137931 -0.49137931 0.49137931 1.0 -0.48275862 -0.48275862 0.48275862 1.0 -0.47413793 -0.47413793 0.47413793 1.0 -0.46551724 -0.46551724 0.46551724 1.0 -0.45689655 -0.45689655 0.45689655 1.0 -0.44827586 -0.44827586 0.44827586 1.0 -0.43965517 -0.43965517 0.43965517 1.0 -0.43103448 -0.43103448 0.43103448 1.0 -0.42241379 -0.42241379 0.42241379 1.0 -0.41379310 -0.41379310 0.41379310 1.0 -0.40517241 -0.40517241 0.40517241 1.0 -0.39655172 -0.39655172 0.39655172 1.0 -0.38793103 -0.38793103 0.38793103 1.0 -0.37931034 -0.37931034 0.37931034 1.0 -0.37068966 -0.37068966 0.37068966 1.0 -0.36206897 -0.36206897 0.36206897 1.0 -0.35344828 -0.35344828 0.35344828 1.0 -0.34482759 -0.34482759 0.34482759 1.0 -0.33620690 -0.33620690 0.33620690 1.0 -0.32758621 -0.32758621 0.32758621 1.0 -0.31896552 -0.31896552 0.31896552 1.0 -0.31034483 -0.31034483 0.31034483 1.0 -0.30172414 -0.30172414 0.30172414 1.0 -0.29310345 -0.29310345 0.29310345 1.0 -0.28448276 -0.28448276 0.28448276 1.0 -0.27586207 -0.27586207 0.27586207 1.0 -0.26724138 -0.26724138 0.26724138 1.0 -0.25862069 -0.25862069 0.25862069 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.24137931 -0.24137931 0.24137931 1.0 -0.23275862 -0.23275862 0.23275862 1.0 -0.22413793 -0.22413793 0.22413793 1.0 -0.21551724 -0.21551724 0.21551724 1.0 -0.20689655 -0.20689655 0.20689655 1.0 -0.19827586 -0.19827586 0.19827586 1.0 -0.18965517 -0.18965517 0.18965517 1.0 -0.18103448 -0.18103448 0.18103448 1.0 -0.17241379 -0.17241379 0.17241379 1.0 -0.16379310 -0.16379310 0.16379310 1.0 -0.15517241 -0.15517241 0.15517241 1.0 -0.14655172 -0.14655172 0.14655172 1.0 -0.13793103 -0.13793103 0.13793103 1.0 -0.12931034 -0.12931034 0.12931034 1.0 -0.12068966 -0.12068966 0.12068966 1.0 -0.11206897 -0.11206897 0.11206897 1.0 -0.10344828 -0.10344828 0.10344828 1.0 -0.09482759 -0.09482759 0.09482759 1.0 -0.08620690 -0.08620690 0.08620690 1.0 -0.07758621 -0.07758621 0.07758621 1.0 -0.06896552 -0.06896552 0.06896552 1.0 -0.06034483 -0.06034483 0.06034483 1.0 -0.05172414 -0.05172414 0.05172414 1.0 -0.04310345 -0.04310345 0.04310345 1.0 -0.03448276 -0.03448276 0.03448276 1.0 -0.02586207 -0.02586207 0.02586207 1.0 -0.01724138 -0.01724138 0.01724138 1.0 -0.00862069 -0.00862069 0.00862069 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.07407407 1.0 0.00000000 0.00000000 0.09259259 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12962963 1.0 0.00000000 0.00000000 0.14814815 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18518519 1.0 0.00000000 0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.24074074 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29629630 1.0 0.00000000 0.00000000 0.31481481 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35185185 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.40740741 1.0 0.00000000 0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.46296296 1.0 0.00000000 0.00000000 0.48148148 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48684211 0.48684211 1.0 0.00000000 -0.47368421 0.47368421 1.0 0.00000000 -0.46052632 0.46052632 1.0 0.00000000 -0.44736842 0.44736842 1.0 0.00000000 -0.43421053 0.43421053 1.0 0.00000000 -0.42105263 0.42105263 1.0 0.00000000 -0.40789474 0.40789474 1.0 0.00000000 -0.39473684 0.39473684 1.0 0.00000000 -0.38157895 0.38157895 1.0 0.00000000 -0.36842105 0.36842105 1.0 0.00000000 -0.35526316 0.35526316 1.0 0.00000000 -0.34210526 0.34210526 1.0 0.00000000 -0.32894737 0.32894737 1.0 0.00000000 -0.31578947 0.31578947 1.0 0.00000000 -0.30263158 0.30263158 1.0 0.00000000 -0.28947368 0.28947368 1.0 0.00000000 -0.27631579 0.27631579 1.0 0.00000000 -0.26315789 0.26315789 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23684211 0.23684211 1.0 0.00000000 -0.22368421 0.22368421 1.0 0.00000000 -0.21052632 0.21052632 1.0 0.00000000 -0.19736842 0.19736842 1.0 0.00000000 -0.18421053 0.18421053 1.0 0.00000000 -0.17105263 0.17105263 1.0 0.00000000 -0.15789474 0.15789474 1.0 0.00000000 -0.14473684 0.14473684 1.0 0.00000000 -0.13157895 0.13157895 1.0 0.00000000 -0.11842105 0.11842105 1.0 0.00000000 -0.10526316 0.10526316 1.0 0.00000000 -0.09210526 0.09210526 1.0 0.00000000 -0.07894737 0.07894737 1.0 0.00000000 -0.06578947 0.06578947 1.0 0.00000000 -0.05263158 0.05263158 1.0 0.00000000 -0.03947368 0.03947368 1.0 0.00000000 -0.02631579 0.02631579 1.0 0.00000000 -0.01315789 0.01315789 1.0 0.00000000 0.00000000 0.00000000 1.0