! Pwscf input file created with ciftopw.py ! Compound: CdSb2Se3Br2 &control calculation = 'bands' prefix = 'CdSb2Se3Br2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.2016189423585217 celldm(2) = 1.0000000000000000 celldm(3) = 1.1364574842178781 celldm(4) = 0.4761368844062320 celldm(5) = 0.4761368844062320 celldm(6) = 0.9290842227114056 nat = 16 ntyp = 4 ecutwfc = 50.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.13888889 0.13888889 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.19444444 0.19444444 0.00000000 1.0 0.22222222 0.22222222 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.27777778 0.27777778 0.00000000 1.0 0.30555556 0.30555556 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.36111111 0.36111111 -0.00000000 1.0 0.38888889 0.38888889 0.00000000 1.0 0.41666667 0.41666667 0.00000000 1.0 0.44444444 0.44444444 0.00000000 1.0 0.47222222 0.47222222 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51502739 0.51502739 0.03586780 1.0 0.53005477 0.53005477 0.07173561 1.0 0.54508216 0.54508216 0.10760341 1.0 0.56010954 0.56010954 0.14347122 1.0 0.57513693 0.57513693 0.17933902 1.0 0.59016431 0.59016431 0.21520682 1.0 0.60519170 0.60519170 0.25107463 1.0 0.62021908 0.62021908 0.28694243 1.0 0.62021908 0.62021908 0.28694243 1.0 0.60819717 0.60819717 0.30824819 1.0 0.59617527 0.59617527 0.32955395 1.0 0.58415336 0.58415336 0.35085970 1.0 0.57213145 0.57213145 0.37216546 1.0 0.56010954 0.56010954 0.39347122 1.0 0.54808763 0.54808763 0.41477697 1.0 0.53606572 0.53606572 0.43608273 1.0 0.52404382 0.52404382 0.45738849 1.0 0.51202191 0.51202191 0.47869424 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50636033 0.49363967 0.50000000 1.0 0.51272066 0.48727934 0.50000000 1.0 0.51908099 0.48091901 0.50000000 1.0 0.52544132 0.47455868 0.50000000 1.0 0.53180165 0.46819835 0.50000000 1.0 0.53816198 0.46183802 0.50000000 1.0 0.54452231 0.45547769 0.50000000 1.0 0.55088264 0.44911736 0.50000000 1.0 0.55724297 0.44275703 0.50000000 1.0 0.56360330 0.43639670 0.50000000 1.0 0.56996363 0.43003637 0.50000000 1.0 0.57632397 0.42367603 0.50000000 1.0 0.58268430 0.41731570 0.50000000 1.0 0.58904463 0.41095537 0.50000000 1.0 0.59540496 0.40459504 0.50000000 1.0 0.60176529 0.39823471 0.50000000 1.0 0.60812562 0.39187438 0.50000000 1.0 0.61448595 0.38551405 0.50000000 1.0 0.62084628 0.37915372 0.50000000 1.0 0.62720661 0.37279339 0.50000000 1.0 0.63356694 0.36643306 0.50000000 1.0 0.63992727 0.36007273 0.50000000 1.0 0.64628760 0.35371240 0.50000000 1.0 0.65264793 0.34735207 0.50000000 1.0 0.65900826 0.34099174 0.50000000 1.0 0.66536859 0.33463141 0.50000000 1.0 0.67172892 0.32827108 0.50000000 1.0 0.67808925 0.32191075 0.50000000 1.0 0.68444958 0.31555042 0.50000000 1.0 0.69080991 0.30919009 0.50000000 1.0 0.69717024 0.30282976 0.50000000 1.0 0.70353057 0.29646943 0.50000000 1.0 0.70989090 0.29010910 0.50000000 1.0 0.71625123 0.28374877 0.50000000 1.0 0.72261157 0.27738843 0.50000000 1.0 0.72897190 0.27102810 0.50000000 1.0 0.73533223 0.26466777 0.50000000 1.0 0.74169256 0.25830744 0.50000000 1.0 0.74805289 0.25194711 0.50000000 1.0 0.25194711 -0.25194711 0.50000000 1.0 0.24564844 -0.24564844 0.50000000 1.0 0.23934976 -0.23934976 0.50000000 1.0 0.23305108 -0.23305108 0.50000000 1.0 0.22675240 -0.22675240 0.50000000 1.0 0.22045372 -0.22045372 0.50000000 1.0 0.21415505 -0.21415505 0.50000000 1.0 0.20785637 -0.20785637 0.50000000 1.0 0.20155769 -0.20155769 0.50000000 1.0 0.19525901 -0.19525901 0.50000000 1.0 0.18896033 -0.18896033 0.50000000 1.0 0.18266166 -0.18266166 0.50000000 1.0 0.17636298 -0.17636298 0.50000000 1.0 0.17006430 -0.17006430 0.50000000 1.0 0.16376562 -0.16376562 0.50000000 1.0 0.15746695 -0.15746695 0.50000000 1.0 0.15116827 -0.15116827 0.50000000 1.0 0.14486959 -0.14486959 0.50000000 1.0 0.13857091 -0.13857091 0.50000000 1.0 0.13227223 -0.13227223 0.50000000 1.0 0.12597356 -0.12597356 0.50000000 1.0 0.11967488 -0.11967488 0.50000000 1.0 0.11337620 -0.11337620 0.50000000 1.0 0.10707752 -0.10707752 0.50000000 1.0 0.10077885 -0.10077885 0.50000000 1.0 0.09448017 -0.09448017 0.50000000 1.0 0.08818149 -0.08818149 0.50000000 1.0 0.08188281 -0.08188281 0.50000000 1.0 0.07558413 -0.07558413 0.50000000 1.0 0.06928546 -0.06928546 0.50000000 1.0 0.06298678 -0.06298678 0.50000000 1.0 0.05668810 -0.05668810 0.50000000 1.0 0.05038942 -0.05038942 0.50000000 1.0 0.04409074 -0.04409074 0.50000000 1.0 0.03779207 -0.03779207 0.50000000 1.0 0.03149339 -0.03149339 0.50000000 1.0 0.02519471 -0.02519471 0.50000000 1.0 0.01889603 -0.01889603 0.50000000 1.0 0.01259736 -0.01259736 0.50000000 1.0 0.00629868 -0.00629868 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03164841 0.03164841 0.51775480 1.0 0.06329682 0.06329682 0.53550959 1.0 0.09494523 0.09494523 0.55326439 1.0 0.12659364 0.12659364 0.57101919 1.0 0.15824205 0.15824205 0.58877399 1.0 0.18989046 0.18989046 0.60652878 1.0 0.22153887 0.22153887 0.62428358 1.0 0.25318728 0.25318728 0.64203838 1.0 0.28483569 0.28483569 0.65979318 1.0 0.31648410 0.31648410 0.67754797 1.0 0.34813251 0.34813251 0.69530277 1.0 0.37978092 0.37978092 0.71305757 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50626279 0.49373721 0.00000000 1.0 0.51252557 0.48747443 0.00000000 1.0 0.51878836 0.48121164 0.00000000 1.0 0.52505114 0.47494886 0.00000000 1.0 0.53131393 0.46868607 0.00000000 1.0 0.53757671 0.46242329 0.00000000 1.0 0.54383950 0.45616050 0.00000000 1.0 0.55010228 0.44989772 0.00000000 1.0 0.55636507 0.44363493 0.00000000 1.0 0.56262785 0.43737215 0.00000000 1.0 0.56889064 0.43110936 0.00000000 1.0 0.57515343 0.42484657 0.00000000 1.0 0.58141621 0.41858379 0.00000000 1.0 0.58767900 0.41232100 0.00000000 1.0 0.59394178 0.40605822 0.00000000 1.0 0.60020457 0.39979543 0.00000000 1.0 0.60646735 0.39353265 0.00000000 1.0 0.61273014 0.38726986 0.00000000 1.0 0.61899292 0.38100708 0.00000000 1.0 0.62525571 0.37474429 0.00000000 1.0 0.63151849 0.36848151 0.00000000 1.0 0.63778128 0.36221872 0.00000000 1.0 0.64404407 0.35595593 0.00000000 1.0 0.65030685 0.34969315 0.00000000 1.0 0.65656964 0.34343036 0.00000000 1.0 0.66283242 0.33716758 0.00000000 1.0 0.66909521 0.33090479 0.00000000 1.0 0.67535799 0.32464201 0.00000000 1.0 0.68162078 0.31837922 0.00000000 1.0 0.68788356 0.31211644 0.00000000 1.0 0.69414635 0.30585365 0.00000000 1.0 0.70040913 0.29959087 0.00000000 1.0 0.70667192 0.29332808 0.00000000 1.0 0.71293470 0.28706530 0.00000000 1.0 0.71919749 0.28080251 0.00000000 1.0 0.72546028 0.27453972 0.00000000 1.0 0.73172306 0.26827694 0.00000000 1.0 0.73798585 0.26201415 0.00000000 1.0 0.26201415 -0.26201415 0.00000000 1.0 0.25562356 -0.25562356 0.00000000 1.0 0.24923298 -0.24923298 0.00000000 1.0 0.24284239 -0.24284239 0.00000000 1.0 0.23645180 -0.23645180 0.00000000 1.0 0.23006121 -0.23006121 0.00000000 1.0 0.22367062 -0.22367062 0.00000000 1.0 0.21728003 -0.21728003 0.00000000 1.0 0.21088944 -0.21088944 0.00000000 1.0 0.20449885 -0.20449885 0.00000000 1.0 0.19810826 -0.19810826 0.00000000 1.0 0.19171767 -0.19171767 0.00000000 1.0 0.18532708 -0.18532708 0.00000000 1.0 0.17893649 -0.17893649 0.00000000 1.0 0.17254591 -0.17254591 0.00000000 1.0 0.16615532 -0.16615532 0.00000000 1.0 0.15976473 -0.15976473 0.00000000 1.0 0.15337414 -0.15337414 0.00000000 1.0 0.14698355 -0.14698355 0.00000000 1.0 0.14059296 -0.14059296 0.00000000 1.0 0.13420237 -0.13420237 0.00000000 1.0 0.12781178 -0.12781178 0.00000000 1.0 0.12142119 -0.12142119 0.00000000 1.0 0.11503060 -0.11503060 0.00000000 1.0 0.10864001 -0.10864001 0.00000000 1.0 0.10224943 -0.10224943 0.00000000 1.0 0.09585884 -0.09585884 0.00000000 1.0 0.08946825 -0.08946825 0.00000000 1.0 0.08307766 -0.08307766 0.00000000 1.0 0.07668707 -0.07668707 0.00000000 1.0 0.07029648 -0.07029648 0.00000000 1.0 0.06390589 -0.06390589 0.00000000 1.0 0.05751530 -0.05751530 0.00000000 1.0 0.05112471 -0.05112471 0.00000000 1.0 0.04473412 -0.04473412 0.00000000 1.0 0.03834353 -0.03834353 0.00000000 1.0 0.03195295 -0.03195295 0.00000000 1.0 0.02556236 -0.02556236 0.00000000 1.0 0.01917177 -0.01917177 0.00000000 1.0 0.01278118 -0.01278118 0.00000000 1.0 0.00639059 -0.00639059 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 -0.00000000 1.0 0.02500000 0.00000000 -0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 -0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.11250000 0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 -0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16250000 0.00000000 -0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.21250000 0.00000000 -0.00000000 1.0 0.22500000 0.00000000 -0.00000000 1.0 0.23750000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 -0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 -0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.38750000 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.41250000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 -0.00000000 1.0 0.46250000 0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.48750000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.48809524 1.0 0.47619048 0.00000000 0.47619048 1.0 0.46428571 0.00000000 0.46428571 1.0 0.45238095 0.00000000 0.45238095 1.0 0.44047619 0.00000000 0.44047619 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40476190 0.00000000 0.40476190 1.0 0.39285714 0.00000000 0.39285714 1.0 0.38095238 0.00000000 0.38095238 1.0 0.36904762 0.00000000 0.36904762 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34523810 0.00000000 0.34523810 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30952381 0.00000000 0.30952381 1.0 0.29761905 -0.00000000 0.29761905 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27380952 0.00000000 0.27380952 1.0 0.26190476 0.00000000 0.26190476 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23809524 0.00000000 0.23809524 1.0 0.22619048 0.00000000 0.22619048 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20238095 0.00000000 0.20238095 1.0 0.19047619 0.00000000 0.19047619 1.0 0.17857143 0.00000000 0.17857143 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15476190 0.00000000 0.15476190 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.13095238 -0.00000000 0.13095238 1.0 0.11904762 0.00000000 0.11904762 1.0 0.10714286 -0.00000000 0.10714286 1.0 0.09523810 -0.00000000 0.09523810 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05952381 0.00000000 0.05952381 1.0 0.04761905 0.00000000 0.04761905 1.0 0.03571429 0.00000000 0.03571429 1.0 0.02380952 0.00000000 0.02380952 1.0 0.01190476 0.00000000 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0