! Pwscf input file created with ciftopw.py ! Compound: Rb2SnTe5 &control calculation = 'bands' prefix = 'Rb2SnTe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6339945900963713 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6138170325708922 celldm(5) = -0.6138170325708922 celldm(6) = 0.2276340651417846 nat = 16 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-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 190 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 -0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.09615385 1.0 -0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.15384615 1.0 -0.00000000 0.00000000 0.17307692 1.0 -0.00000000 0.00000000 0.19230769 1.0 -0.00000000 0.00000000 0.21153846 1.0 -0.00000000 0.00000000 0.23076923 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32692308 1.0 -0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.36538462 1.0 -0.00000000 0.00000000 0.38461538 1.0 -0.00000000 0.00000000 0.40384615 1.0 -0.00000000 0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.44230769 1.0 -0.00000000 0.00000000 0.46153846 1.0 -0.00000000 0.00000000 0.48076923 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01747639 0.01747639 0.50000000 1.0 -0.03495278 0.03495278 0.50000000 1.0 -0.05242916 0.05242916 0.50000000 1.0 -0.06990555 0.06990555 0.50000000 1.0 -0.08738194 0.08738194 0.50000000 1.0 -0.10485833 0.10485833 0.50000000 1.0 -0.12233472 0.12233472 0.50000000 1.0 -0.13981110 0.13981110 0.50000000 1.0 -0.15728749 0.15728749 0.50000000 1.0 -0.15728749 0.15728749 0.50000000 1.0 -0.17046874 0.17046874 0.48681875 1.0 -0.18364999 0.18364999 0.47363750 1.0 -0.19683124 0.19683124 0.46045625 1.0 -0.21001249 0.21001249 0.44727500 1.0 -0.22319374 0.22319374 0.43409375 1.0 -0.23637499 0.23637499 0.42091250 1.0 -0.24955624 0.24955624 0.40773125 1.0 -0.26273749 0.26273749 0.39455000 1.0 -0.27591875 0.27591875 0.38136875 1.0 -0.28910000 0.28910000 0.36818750 1.0 -0.30228125 0.30228125 0.35500625 1.0 -0.31546250 0.31546250 0.34182500 1.0 -0.32864375 0.32864375 0.32864375 1.0 -0.32864375 0.32864375 0.32864375 1.0 -0.31495026 0.31495026 0.31495026 1.0 -0.30125677 0.30125677 0.30125677 1.0 -0.28756328 0.28756328 0.28756328 1.0 -0.27386979 0.27386979 0.27386979 1.0 -0.26017630 0.26017630 0.26017630 1.0 -0.24648281 0.24648281 0.24648281 1.0 -0.23278932 0.23278932 0.23278932 1.0 -0.21909583 0.21909583 0.21909583 1.0 -0.20540234 0.20540234 0.20540234 1.0 -0.19170885 0.19170885 0.19170885 1.0 -0.17801536 0.17801536 0.17801536 1.0 -0.16432187 0.16432187 0.16432187 1.0 -0.15062838 0.15062838 0.15062838 1.0 -0.13693489 0.13693489 0.13693489 1.0 -0.12324140 0.12324140 0.12324140 1.0 -0.10954792 0.10954792 0.10954792 1.0 -0.09585443 0.09585443 0.09585443 1.0 -0.08216094 0.08216094 0.08216094 1.0 -0.06846745 0.06846745 0.06846745 1.0 -0.05477396 0.05477396 0.05477396 1.0 -0.04108047 0.04108047 0.04108047 1.0 -0.02738698 0.02738698 0.02738698 1.0 -0.01369349 0.01369349 0.01369349 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 -0.02380952 1.0 0.04761905 0.04761905 -0.04761905 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.09523810 0.09523810 -0.09523810 1.0 0.11904762 0.11904762 -0.11904762 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.19047619 0.19047619 -0.19047619 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.23809524 0.23809524 -0.23809524 1.0 0.26190476 0.26190476 -0.26190476 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.30952381 0.30952381 -0.30952381 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.38095238 0.38095238 -0.38095238 1.0 0.40476190 0.40476190 -0.40476190 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.45238095 0.45238095 -0.45238095 1.0 0.47619048 0.47619048 -0.47619048 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48681875 0.51318125 -0.48681875 1.0 0.47363750 0.52636250 -0.47363750 1.0 0.46045625 0.53954375 -0.46045625 1.0 0.44727500 0.55272500 -0.44727500 1.0 0.43409375 0.56590625 -0.43409375 1.0 0.42091250 0.57908750 -0.42091250 1.0 0.40773125 0.59226875 -0.40773125 1.0 0.39455000 0.60545000 -0.39455000 1.0 0.38136875 0.61863125 -0.38136875 1.0 0.36818750 0.63181250 -0.36818750 1.0 0.35500625 0.64499375 -0.35500625 1.0 0.34182500 0.65817500 -0.34182500 1.0 0.32864375 0.67135625 -0.32864375 1.0 0.32864375 0.67135625 -0.32864375 1.0 0.30125677 0.65707657 -0.30125677 1.0 0.27386979 0.64279688 -0.27386979 1.0 0.24648281 0.62851719 -0.24648281 1.0 0.21909583 0.61423750 -0.21909583 1.0 0.19170885 0.59995781 -0.19170885 1.0 0.16432187 0.58567813 -0.16432187 1.0 0.13693489 0.57139844 -0.13693489 1.0 0.10954792 0.55711875 -0.10954792 1.0 0.08216094 0.54283906 -0.08216094 1.0 0.05477396 0.52855938 -0.05477396 1.0 0.02738698 0.51427969 -0.02738698 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.01315789 0.48684211 0.01315789 1.0 0.02631579 0.47368421 0.02631579 1.0 0.03947368 0.46052632 0.03947368 1.0 0.05263158 0.44736842 0.05263158 1.0 0.06578947 0.43421053 0.06578947 1.0 0.07894737 0.42105263 0.07894737 1.0 0.09210526 0.40789474 0.09210526 1.0 0.10526316 0.39473684 0.10526316 1.0 0.11842105 0.38157895 0.11842105 1.0 0.13157895 0.36842105 0.13157895 1.0 0.14473684 0.35526316 0.14473684 1.0 0.15789474 0.34210526 0.15789474 1.0 0.17105263 0.32894737 0.17105263 1.0 0.18421053 0.31578947 0.18421053 1.0 0.19736842 0.30263158 0.19736842 1.0 0.21052632 0.28947368 0.21052632 1.0 0.22368421 0.27631579 0.22368421 1.0 0.23684211 0.26315789 0.23684211 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26923077 0.26923077 0.21867019 1.0 0.28846154 0.28846154 0.18734039 1.0 0.30769231 0.30769231 0.15601058 1.0 0.32692308 0.32692308 0.12468077 1.0 0.34615385 0.34615385 0.09335096 1.0 0.36538462 0.36538462 0.06202116 1.0 0.38461538 0.38461538 0.03069135 1.0 0.40384615 0.40384615 -0.00063846 1.0 0.42307692 0.42307692 -0.03196826 1.0 0.44230769 0.44230769 -0.06329807 1.0 0.46153846 0.46153846 -0.09462788 1.0 0.48076923 0.48076923 -0.12595769 1.0 0.50000000 0.50000000 -0.15728749 1.0 0.50000000 0.50000000 -0.15728749 1.0 0.50000000 0.50000000 -0.17632708 1.0 0.50000000 0.50000000 -0.19536666 1.0 0.50000000 0.50000000 -0.21440624 1.0 0.50000000 0.50000000 -0.23344583 1.0 0.50000000 0.50000000 -0.25248541 1.0 0.50000000 0.50000000 -0.27152499 1.0 0.50000000 0.50000000 -0.29056458 1.0 0.50000000 0.50000000 -0.30960416 1.0 0.50000000 0.50000000 -0.32864375 1.0 0.50000000 0.50000000 -0.34768333 1.0 0.50000000 0.50000000 -0.36672291 1.0 0.50000000 0.50000000 -0.38576250 1.0 0.50000000 0.50000000 -0.40480208 1.0 0.50000000 0.50000000 -0.42384166 1.0 0.50000000 0.50000000 -0.44288125 1.0 0.50000000 0.50000000 -0.46192083 1.0 0.50000000 0.50000000 -0.48096042 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.02272727 0.47727273 1.0 0.04545455 0.04545455 0.45454545 1.0 0.06818182 0.06818182 0.43181818 1.0 0.09090909 0.09090909 0.40909091 1.0 0.11363636 0.11363636 0.38636364 1.0 0.13636364 0.13636364 0.36363636 1.0 0.15909091 0.15909091 0.34090909 1.0 0.18181818 0.18181818 0.31818182 1.0 0.20454545 0.20454545 0.29545455 1.0 0.22727273 0.22727273 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0