! 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) = 11.6910208325100076 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1071907471266992 celldm(5) = -0.1071907471266992 celldm(6) = -0.7856185057466015 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 291 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 -0.00000000 0.50000000 1.0 -0.01851852 0.01851852 0.50000000 1.0 -0.03703704 0.03703704 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.07407407 0.07407407 0.50000000 1.0 -0.09259259 0.09259259 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12962963 0.12962963 0.50000000 1.0 -0.14814815 0.14814815 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18518519 0.18518519 0.50000000 1.0 -0.20370370 0.20370370 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.24074074 0.24074074 0.50000000 1.0 -0.25925926 0.25925926 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29629630 0.29629630 0.50000000 1.0 -0.31481481 0.31481481 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35185185 0.35185185 0.50000000 1.0 -0.37037037 0.37037037 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40740741 0.40740741 0.50000000 1.0 -0.42592593 0.42592593 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.46296296 0.46296296 0.50000000 1.0 -0.48148148 0.48148148 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48717949 0.48717949 0.48717949 1.0 -0.47435897 0.47435897 0.47435897 1.0 -0.46153846 0.46153846 0.46153846 1.0 -0.44871795 0.44871795 0.44871795 1.0 -0.43589744 0.43589744 0.43589744 1.0 -0.42307692 0.42307692 0.42307692 1.0 -0.41025641 0.41025641 0.41025641 1.0 -0.39743590 0.39743590 0.39743590 1.0 -0.38461538 0.38461538 0.38461538 1.0 -0.37179487 0.37179487 0.37179487 1.0 -0.35897436 0.35897436 0.35897436 1.0 -0.34615385 0.34615385 0.34615385 1.0 -0.33333333 0.33333333 0.33333333 1.0 -0.32051282 0.32051282 0.32051282 1.0 -0.30769231 0.30769231 0.30769231 1.0 -0.29487179 0.29487179 0.29487179 1.0 -0.28205128 0.28205128 0.28205128 1.0 -0.26923077 0.26923077 0.26923077 1.0 -0.25641026 0.25641026 0.25641026 1.0 -0.24358974 0.24358974 0.24358974 1.0 -0.23076923 0.23076923 0.23076923 1.0 -0.21794872 0.21794872 0.21794872 1.0 -0.20512821 0.20512821 0.20512821 1.0 -0.19230769 0.19230769 0.19230769 1.0 -0.17948718 0.17948718 0.17948718 1.0 -0.16666667 0.16666667 0.16666667 1.0 -0.15384615 0.15384615 0.15384615 1.0 -0.14102564 0.14102564 0.14102564 1.0 -0.12820513 0.12820513 0.12820513 1.0 -0.11538462 0.11538462 0.11538462 1.0 -0.10256410 0.10256410 0.10256410 1.0 -0.08974359 0.08974359 0.08974359 1.0 -0.07692308 0.07692308 0.07692308 1.0 -0.06410256 0.06410256 0.06410256 1.0 -0.05128205 0.05128205 0.05128205 1.0 -0.03846154 0.03846154 0.03846154 1.0 -0.02564103 0.02564103 0.02564103 1.0 -0.01282051 0.01282051 0.01282051 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00632714 0.00632714 -0.00632714 1.0 0.01265429 0.01265429 -0.01265429 1.0 0.01898143 0.01898143 -0.01898143 1.0 0.02530857 0.02530857 -0.02530857 1.0 0.03163572 0.03163572 -0.03163572 1.0 0.03796286 0.03796286 -0.03796286 1.0 0.04429001 0.04429001 -0.04429001 1.0 0.05061715 0.05061715 -0.05061715 1.0 0.05694429 0.05694429 -0.05694429 1.0 0.06327144 0.06327144 -0.06327144 1.0 0.06959858 0.06959858 -0.06959858 1.0 0.07592572 0.07592572 -0.07592572 1.0 0.08225287 0.08225287 -0.08225287 1.0 0.08858001 0.08858001 -0.08858001 1.0 0.09490715 0.09490715 -0.09490715 1.0 0.10123430 0.10123430 -0.10123430 1.0 0.10756144 0.10756144 -0.10756144 1.0 0.11388859 0.11388859 -0.11388859 1.0 0.12021573 0.12021573 -0.12021573 1.0 0.12654287 0.12654287 -0.12654287 1.0 0.13287002 0.13287002 -0.13287002 1.0 0.13919716 0.13919716 -0.13919716 1.0 0.14552430 0.14552430 -0.14552430 1.0 0.15185145 0.15185145 -0.15185145 1.0 0.15817859 0.15817859 -0.15817859 1.0 0.16450573 0.16450573 -0.16450573 1.0 0.17083288 0.17083288 -0.17083288 1.0 0.17716002 0.17716002 -0.17716002 1.0 0.18348717 0.18348717 -0.18348717 1.0 0.18981431 0.18981431 -0.18981431 1.0 0.19614145 0.19614145 -0.19614145 1.0 0.20246860 0.20246860 -0.20246860 1.0 0.20879574 0.20879574 -0.20879574 1.0 0.21512288 0.21512288 -0.21512288 1.0 0.22145003 0.22145003 -0.22145003 1.0 0.22777717 0.22777717 -0.22777717 1.0 0.23410431 0.23410431 -0.23410431 1.0 0.24043146 0.24043146 -0.24043146 1.0 0.24675860 0.24675860 -0.24675860 1.0 0.25308575 0.25308575 -0.25308575 1.0 0.25941289 0.25941289 -0.25941289 1.0 0.26574003 0.26574003 -0.26574003 1.0 0.27206718 0.27206718 -0.27206718 1.0 0.27839432 0.27839432 -0.27839432 1.0 0.28472146 0.28472146 -0.28472146 1.0 0.29104861 0.29104861 -0.29104861 1.0 0.29737575 0.29737575 -0.29737575 1.0 0.30370289 0.30370289 -0.30370289 1.0 0.31003004 0.31003004 -0.31003004 1.0 0.31003004 0.31003004 -0.31003004 1.0 0.30796004 0.30796004 -0.29071866 1.0 0.30589004 0.30589004 -0.27140728 1.0 0.30382003 0.30382003 -0.25209590 1.0 0.30175003 0.30175003 -0.23278452 1.0 0.29968003 0.29968003 -0.21347314 1.0 0.29761003 0.29761003 -0.19416175 1.0 0.29554003 0.29554003 -0.17485037 1.0 0.29347003 0.29347003 -0.15553899 1.0 0.29140003 0.29140003 -0.13622761 1.0 0.28933003 0.28933003 -0.11691623 1.0 0.28726002 0.28726002 -0.09760485 1.0 0.28519002 0.28519002 -0.07829347 1.0 0.28312002 0.28312002 -0.05898209 1.0 0.28105002 0.28105002 -0.03967071 1.0 0.27898002 0.27898002 -0.02035933 1.0 0.27691002 0.27691002 -0.00104795 1.0 0.27484002 0.27484002 0.01826343 1.0 0.27277001 0.27277001 0.03757481 1.0 0.27070001 0.27070001 0.05688619 1.0 0.26863001 0.26863001 0.07619757 1.0 0.26656001 0.26656001 0.09550895 1.0 0.26449001 0.26449001 0.11482034 1.0 0.26242001 0.26242001 0.13413172 1.0 0.26035001 0.26035001 0.15344310 1.0 0.25828001 0.25828001 0.17275448 1.0 0.25621000 0.25621000 0.19206586 1.0 0.25414000 0.25414000 0.21137724 1.0 0.25207000 0.25207000 0.23068862 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23750000 0.26250000 0.23750000 1.0 0.22500000 0.27500000 0.22500000 1.0 0.21250000 0.28750000 0.21250000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17500000 0.32500000 0.17500000 1.0 0.16250000 0.33750000 0.16250000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.13750000 0.36250000 0.13750000 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11250000 0.38750000 0.11250000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.08750000 0.41250000 0.08750000 1.0 0.07500000 0.42500000 0.07500000 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.03750000 0.46250000 0.03750000 1.0 0.02500000 0.47500000 0.02500000 1.0 0.01250000 0.48750000 0.01250000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01409227 0.50863500 0.01409227 1.0 -0.02818455 0.51727000 0.02818455 1.0 -0.04227682 0.52590499 0.04227682 1.0 -0.05636910 0.53453999 0.05636910 1.0 -0.07046137 0.54317499 0.07046137 1.0 -0.08455365 0.55180999 0.08455365 1.0 -0.09864592 0.56044499 0.09864592 1.0 -0.11273820 0.56907999 0.11273820 1.0 -0.12683047 0.57771498 0.12683047 1.0 -0.14092274 0.58634998 0.14092274 1.0 -0.15501502 0.59498498 0.15501502 1.0 -0.16910729 0.60361998 0.16910729 1.0 -0.18319957 0.61225498 0.18319957 1.0 -0.19729184 0.62088998 0.19729184 1.0 -0.21138412 0.62952497 0.21138412 1.0 -0.22547639 0.63815997 0.22547639 1.0 -0.23956867 0.64679497 0.23956867 1.0 -0.25366094 0.65542997 0.25366094 1.0 -0.26775321 0.66406497 0.26775321 1.0 -0.28184549 0.67269997 0.28184549 1.0 -0.29593776 0.68133496 0.29593776 1.0 -0.31003004 0.68996996 0.31003004 1.0 -0.31003004 0.68996996 0.31003004 1.0 -0.31636237 0.68363763 0.31636237 1.0 -0.32269470 0.67730530 0.32269470 1.0 -0.32902703 0.67097297 0.32902703 1.0 -0.33535937 0.66464063 0.33535937 1.0 -0.34169170 0.65830830 0.34169170 1.0 -0.34802403 0.65197597 0.34802403 1.0 -0.35435636 0.64564364 0.35435636 1.0 -0.36068869 0.63931131 0.36068869 1.0 -0.36702103 0.63297897 0.36702103 1.0 -0.37335336 0.62664664 0.37335336 1.0 -0.37968569 0.62031431 0.37968569 1.0 -0.38601802 0.61398198 0.38601802 1.0 -0.39235035 0.60764965 0.39235035 1.0 -0.39868269 0.60131731 0.39868269 1.0 -0.40501502 0.59498498 0.40501502 1.0 -0.41134735 0.58865265 0.41134735 1.0 -0.41767968 0.58232032 0.41767968 1.0 -0.42401202 0.57598798 0.42401202 1.0 -0.43034435 0.56965565 0.43034435 1.0 -0.43667668 0.56332332 0.43667668 1.0 -0.44300901 0.55699099 0.44300901 1.0 -0.44934134 0.55065866 0.44934134 1.0 -0.45567368 0.54432632 0.45567368 1.0 -0.46200601 0.53799399 0.46200601 1.0 -0.46833834 0.53166166 0.46833834 1.0 -0.47467067 0.52532933 0.47467067 1.0 -0.48100300 0.51899700 0.48100300 1.0 -0.48733534 0.51266466 0.48733534 1.0 -0.49366767 0.50633233 0.49366767 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00641026 0.00641026 0.49358974 1.0 0.01282051 0.01282051 0.48717949 1.0 0.01923077 0.01923077 0.48076923 1.0 0.02564103 0.02564103 0.47435897 1.0 0.03205128 0.03205128 0.46794872 1.0 0.03846154 0.03846154 0.46153846 1.0 0.04487179 0.04487179 0.45512821 1.0 0.05128205 0.05128205 0.44871795 1.0 0.05769231 0.05769231 0.44230769 1.0 0.06410256 0.06410256 0.43589744 1.0 0.07051282 0.07051282 0.42948718 1.0 0.07692308 0.07692308 0.42307692 1.0 0.08333333 0.08333333 0.41666667 1.0 0.08974359 0.08974359 0.41025641 1.0 0.09615385 0.09615385 0.40384615 1.0 0.10256410 0.10256410 0.39743590 1.0 0.10897436 0.10897436 0.39102564 1.0 0.11538462 0.11538462 0.38461538 1.0 0.12179487 0.12179487 0.37820513 1.0 0.12820513 0.12820513 0.37179487 1.0 0.13461538 0.13461538 0.36538462 1.0 0.14102564 0.14102564 0.35897436 1.0 0.14743590 0.14743590 0.35256410 1.0 0.15384615 0.15384615 0.34615385 1.0 0.16025641 0.16025641 0.33974359 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17307692 0.17307692 0.32692308 1.0 0.17948718 0.17948718 0.32051282 1.0 0.18589744 0.18589744 0.31410256 1.0 0.19230769 0.19230769 0.30769231 1.0 0.19871795 0.19871795 0.30128205 1.0 0.20512821 0.20512821 0.29487179 1.0 0.21153846 0.21153846 0.28846154 1.0 0.21794872 0.21794872 0.28205128 1.0 0.22435897 0.22435897 0.27564103 1.0 0.23076923 0.23076923 0.26923077 1.0 0.23717949 0.23717949 0.26282051 1.0 0.24358974 0.24358974 0.25641026 1.0 0.25000000 0.25000000 0.25000000 1.0