! Pwscf input file created with ciftopw.py ! Compound: Rb2TeSe4 &control calculation = 'bands' prefix = 'Rb2TeSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2338381600527359 celldm(2) = 1.0000000000000000 celldm(3) = 0.7501021623629590 celldm(4) = 0.3436296152731951 celldm(5) = 0.3436296152731951 celldm(6) = 0.2477150643438810 nat = 7 ntyp = 3 ecutwfc = 35.00000000 ecutrho = 259.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 236 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 -0.00000000 1.0 0.03125000 0.03125000 -0.00000000 1.0 0.04687500 0.04687500 -0.00000000 1.0 0.06250000 0.06250000 -0.00000000 1.0 0.07812500 0.07812500 -0.00000000 1.0 0.09375000 0.09375000 -0.00000000 1.0 0.10937500 0.10937500 -0.00000000 1.0 0.12500000 0.12500000 -0.00000000 1.0 0.14062500 0.14062500 -0.00000000 1.0 0.15625000 0.15625000 -0.00000000 1.0 0.17187500 0.17187500 -0.00000000 1.0 0.18750000 0.18750000 -0.00000000 1.0 0.20312500 0.20312500 -0.00000000 1.0 0.21875000 0.21875000 -0.00000000 1.0 0.23437500 0.23437500 -0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26562500 0.26562500 -0.00000000 1.0 0.28125000 0.28125000 -0.00000000 1.0 0.29687500 0.29687500 -0.00000000 1.0 0.31250000 0.31250000 -0.00000000 1.0 0.32812500 0.32812500 -0.00000000 1.0 0.34375000 0.34375000 -0.00000000 1.0 0.35937500 0.35937500 -0.00000000 1.0 0.37500000 0.37500000 -0.00000000 1.0 0.39062500 0.39062500 -0.00000000 1.0 0.40625000 0.40625000 -0.00000000 1.0 0.42187500 0.42187500 -0.00000000 1.0 0.43750000 0.43750000 -0.00000000 1.0 0.45312500 0.45312500 -0.00000000 1.0 0.46875000 0.46875000 -0.00000000 1.0 0.48437500 0.48437500 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50753632 0.50753632 0.01645087 1.0 0.51507263 0.51507263 0.03290174 1.0 0.52260895 0.52260895 0.04935261 1.0 0.53014526 0.53014526 0.06580348 1.0 0.53768158 0.53768158 0.08225436 1.0 0.54521789 0.54521789 0.09870523 1.0 0.55275421 0.55275421 0.11515610 1.0 0.56029052 0.56029052 0.13160697 1.0 0.56782684 0.56782684 0.14805784 1.0 0.57536315 0.57536315 0.16450871 1.0 0.58289947 0.58289947 0.18095958 1.0 0.59043579 0.59043579 0.19741045 1.0 0.59797210 0.59797210 0.21386133 1.0 0.60550842 0.60550842 0.23031220 1.0 0.61304473 0.61304473 0.24676307 1.0 0.62058105 0.62058105 0.26321394 1.0 0.62811736 0.62811736 0.27966481 1.0 0.63565368 0.63565368 0.29611568 1.0 0.64318999 0.64318999 0.31256655 1.0 0.65072631 0.65072631 0.32901742 1.0 0.65826262 0.65826262 0.34546829 1.0 0.66579894 0.66579894 0.36191917 1.0 0.66579894 0.66579894 0.36191917 1.0 0.65604606 0.65604606 0.37004157 1.0 0.64629318 0.64629318 0.37816397 1.0 0.63654030 0.63654030 0.38628637 1.0 0.62678742 0.62678742 0.39440877 1.0 0.61703455 0.61703455 0.40253118 1.0 0.60728167 0.60728167 0.41065358 1.0 0.59752879 0.59752879 0.41877598 1.0 0.58777591 0.58777591 0.42689838 1.0 0.57802303 0.57802303 0.43502078 1.0 0.56827015 0.56827015 0.44314319 1.0 0.55851727 0.55851727 0.45126559 1.0 0.54876439 0.54876439 0.45938799 1.0 0.53901152 0.53901152 0.46751039 1.0 0.52925864 0.52925864 0.47563279 1.0 0.51950576 0.51950576 0.48375520 1.0 0.50975288 0.50975288 0.49187760 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51302353 0.48697647 0.50000000 1.0 0.52604706 0.47395294 0.50000000 1.0 0.53907058 0.46092942 0.50000000 1.0 0.55209411 0.44790589 0.50000000 1.0 0.56511764 0.43488236 0.50000000 1.0 0.57814117 0.42185883 0.50000000 1.0 0.59116469 0.40883531 0.50000000 1.0 0.60418822 0.39581178 0.50000000 1.0 0.61721175 0.38278825 0.50000000 1.0 0.63023528 0.36976472 0.50000000 1.0 0.64325880 0.35674120 0.50000000 1.0 0.65628233 0.34371767 0.50000000 1.0 0.66930586 0.33069414 0.50000000 1.0 0.68232939 0.31767061 0.50000000 1.0 0.69535291 0.30464709 0.50000000 1.0 0.70837644 0.29162356 0.50000000 1.0 0.72139997 0.27860003 0.50000000 1.0 0.73442350 0.26557650 0.50000000 1.0 0.26557650 -0.26557650 0.50000000 1.0 0.25229768 -0.25229768 0.50000000 1.0 0.23901885 -0.23901885 0.50000000 1.0 0.22574003 -0.22574003 0.50000000 1.0 0.21246120 -0.21246120 0.50000000 1.0 0.19918238 -0.19918238 0.50000000 1.0 0.18590355 -0.18590355 0.50000000 1.0 0.17262473 -0.17262473 0.50000000 1.0 0.15934590 -0.15934590 0.50000000 1.0 0.14606708 -0.14606708 0.50000000 1.0 0.13278825 -0.13278825 0.50000000 1.0 0.11950943 -0.11950943 0.50000000 1.0 0.10623060 -0.10623060 0.50000000 1.0 0.09295178 -0.09295178 0.50000000 1.0 0.07967295 -0.07967295 0.50000000 1.0 0.06639413 -0.06639413 0.50000000 1.0 0.05311530 -0.05311530 0.50000000 1.0 0.03983648 -0.03983648 0.50000000 1.0 0.02655765 -0.02655765 0.50000000 1.0 0.01327883 -0.01327883 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01758953 0.01758953 0.50726741 1.0 0.03517906 0.03517906 0.51453482 1.0 0.05276859 0.05276859 0.52180224 1.0 0.07035812 0.07035812 0.52906965 1.0 0.08794765 0.08794765 0.53633706 1.0 0.10553718 0.10553718 0.54360447 1.0 0.12312671 0.12312671 0.55087189 1.0 0.14071624 0.14071624 0.55813930 1.0 0.15830577 0.15830577 0.56540671 1.0 0.17589529 0.17589529 0.57267412 1.0 0.19348482 0.19348482 0.57994154 1.0 0.21107435 0.21107435 0.58720895 1.0 0.22866388 0.22866388 0.59447636 1.0 0.24625341 0.24625341 0.60174377 1.0 0.26384294 0.26384294 0.60901119 1.0 0.28143247 0.28143247 0.61627860 1.0 0.29902200 0.29902200 0.62354601 1.0 0.31661153 0.31661153 0.63081342 1.0 0.33420106 0.33420106 0.63808083 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51281533 0.48718467 -0.00000000 1.0 0.52563065 0.47436935 -0.00000000 1.0 0.53844598 0.46155402 -0.00000000 1.0 0.55126131 0.44873869 -0.00000000 1.0 0.56407663 0.43592337 -0.00000000 1.0 0.43592337 -0.43592337 0.00000000 1.0 0.42230076 -0.42230076 0.00000000 1.0 0.40867816 -0.40867816 0.00000000 1.0 0.39505555 -0.39505555 0.00000000 1.0 0.38143294 -0.38143294 0.00000000 1.0 0.36781034 -0.36781034 0.00000000 1.0 0.35418773 -0.35418773 0.00000000 1.0 0.34056513 -0.34056513 0.00000000 1.0 0.32694252 -0.32694252 0.00000000 1.0 0.31331992 -0.31331992 0.00000000 1.0 0.29969731 -0.29969731 0.00000000 1.0 0.28607471 -0.28607471 0.00000000 1.0 0.27245210 -0.27245210 0.00000000 1.0 0.25882950 -0.25882950 0.00000000 1.0 0.24520689 -0.24520689 0.00000000 1.0 0.23158429 -0.23158429 0.00000000 1.0 0.21796168 -0.21796168 0.00000000 1.0 0.20433908 -0.20433908 0.00000000 1.0 0.19071647 -0.19071647 0.00000000 1.0 0.17709387 -0.17709387 0.00000000 1.0 0.16347126 -0.16347126 0.00000000 1.0 0.14984866 -0.14984866 0.00000000 1.0 0.13622605 -0.13622605 0.00000000 1.0 0.12260345 -0.12260345 0.00000000 1.0 0.10898084 -0.10898084 0.00000000 1.0 0.09535824 -0.09535824 0.00000000 1.0 0.08173563 -0.08173563 0.00000000 1.0 0.06811303 -0.06811303 0.00000000 1.0 0.05449042 -0.05449042 0.00000000 1.0 0.04086782 -0.04086782 0.00000000 1.0 0.02724521 -0.02724521 0.00000000 1.0 0.01362261 -0.01362261 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 0.00000000 0.50000000 1.0 0.48611111 0.00000000 0.48611111 1.0 0.47222222 0.00000000 0.47222222 1.0 0.45833333 0.00000000 0.45833333 1.0 0.44444444 0.00000000 0.44444444 1.0 0.43055556 0.00000000 0.43055556 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40277778 0.00000000 0.40277778 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36111111 0.00000000 0.36111111 1.0 0.34722222 0.00000000 0.34722222 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31944444 0.00000000 0.31944444 1.0 0.30555556 0.00000000 0.30555556 1.0 0.29166667 0.00000000 0.29166667 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26388889 0.00000000 0.26388889 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23611111 0.00000000 0.23611111 1.0 0.22222222 0.00000000 0.22222222 1.0 0.20833333 0.00000000 0.20833333 1.0 0.19444444 0.00000000 0.19444444 1.0 0.18055556 0.00000000 0.18055556 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15277778 0.00000000 0.15277778 1.0 0.13888889 -0.00000000 0.13888889 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11111111 0.00000000 0.11111111 1.0 0.09722222 0.00000000 0.09722222 1.0 0.08333333 0.00000000 0.08333333 1.0 0.06944444 0.00000000 0.06944444 1.0 0.05555556 0.00000000 0.05555556 1.0 0.04166667 -0.00000000 0.04166667 1.0 0.02777778 0.00000000 0.02777778 1.0 0.01388889 -0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0