! Pwscf input file created with ciftopw.py ! Compound: Rb4CdBr6 &control calculation = 'bands' prefix = 'Rb4CdBr6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.4437757181891122 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0023926255729077 celldm(5) = -0.0023926255729077 celldm(6) = -0.0023926255729077 nat = 22 ntyp = 3 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 196 0.00000000 0.00000000 0.00000000 1.0 0.01662688 -0.01670645 0.01662688 1.0 0.03325377 -0.03341290 0.03325377 1.0 0.04988065 -0.05011935 0.04988065 1.0 0.06650754 -0.06682579 0.06650754 1.0 0.08313442 -0.08353224 0.08313442 1.0 0.09976131 -0.10023869 0.09976131 1.0 0.11638819 -0.11694514 0.11638819 1.0 0.13301508 -0.13365159 0.13301508 1.0 0.14964196 -0.15035804 0.14964196 1.0 0.16626885 -0.16706449 0.16626885 1.0 0.18289573 -0.18377093 0.18289573 1.0 0.19952262 -0.20047738 0.19952262 1.0 0.21614950 -0.21718383 0.21614950 1.0 0.23277639 -0.23389028 0.23277639 1.0 0.24940327 -0.25059673 0.24940327 1.0 0.26603016 -0.26730318 0.26603016 1.0 0.28265704 -0.28400963 0.28265704 1.0 0.29928393 -0.30071607 0.29928393 1.0 0.31591081 -0.31742252 0.31591081 1.0 0.33253770 -0.33412897 0.33253770 1.0 0.34916458 -0.35083542 0.34916458 1.0 0.36579146 -0.36754187 0.36579146 1.0 0.38241835 -0.38424832 0.38241835 1.0 0.39904523 -0.40095477 0.39904523 1.0 0.41567212 -0.41766121 0.41567212 1.0 0.43229900 -0.43436766 0.43229900 1.0 0.44892589 -0.45107411 0.44892589 1.0 0.46555277 -0.46778056 0.46555277 1.0 0.48217966 -0.48448701 0.48217966 1.0 0.49880654 -0.50119346 0.49880654 1.0 0.49880654 -0.50119346 0.49880654 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49992980 -0.47065844 0.49992980 1.0 0.49985959 -0.44131688 0.49985959 1.0 0.49978939 -0.41197532 0.49978939 1.0 0.49971919 -0.38263375 0.49971919 1.0 0.49964898 -0.35329219 0.49964898 1.0 0.49957878 -0.32395063 0.49957878 1.0 0.49950858 -0.29460907 0.49950858 1.0 0.49943837 -0.26526751 0.49943837 1.0 0.49936817 -0.23592595 0.49936817 1.0 0.49929797 -0.20658439 0.49929797 1.0 0.49922776 -0.17724283 0.49922776 1.0 0.49915756 -0.14790126 0.49915756 1.0 0.49908736 -0.11855970 0.49908736 1.0 0.49901715 -0.08921814 0.49901715 1.0 0.49894695 -0.05987658 0.49894695 1.0 0.49887675 -0.03053502 0.49887675 1.0 0.49880654 -0.00119346 0.49880654 1.0 0.49873634 0.02814810 0.49873634 1.0 0.49866614 0.05748967 0.49866614 1.0 0.49859593 0.08683123 0.49859593 1.0 0.49852573 0.11617279 0.49852573 1.0 0.49845553 0.14551435 0.49845553 1.0 0.49838532 0.17485591 0.49838532 1.0 0.49831512 0.20419747 0.49831512 1.0 0.49824492 0.23353903 0.49824492 1.0 0.49817471 0.26288059 0.49817471 1.0 0.49810451 0.29222216 0.49810451 1.0 0.49803431 0.32156372 0.49803431 1.0 0.49796410 0.35090528 0.49796410 1.0 0.49789390 0.38024684 0.49789390 1.0 0.49782370 0.40958840 0.49782370 1.0 0.49775349 0.43892996 0.49775349 1.0 0.49768329 0.46827152 0.49768329 1.0 0.49761309 0.49761309 0.49761309 1.0 0.49761309 0.49761309 0.49761309 1.0 0.48102598 0.48102598 0.48102598 1.0 0.46443888 0.46443888 0.46443888 1.0 0.44785178 0.44785178 0.44785178 1.0 0.43126467 0.43126467 0.43126467 1.0 0.41467757 0.41467757 0.41467757 1.0 0.39809047 0.39809047 0.39809047 1.0 0.38150337 0.38150337 0.38150337 1.0 0.36491626 0.36491626 0.36491626 1.0 0.34832916 0.34832916 0.34832916 1.0 0.33174206 0.33174206 0.33174206 1.0 0.31515495 0.31515495 0.31515495 1.0 0.29856785 0.29856785 0.29856785 1.0 0.28198075 0.28198075 0.28198075 1.0 0.26539365 0.26539365 0.26539365 1.0 0.24880654 0.24880654 0.24880654 1.0 0.23221944 0.23221944 0.23221944 1.0 0.21563234 0.21563234 0.21563234 1.0 0.19904523 0.19904523 0.19904523 1.0 0.18245813 0.18245813 0.18245813 1.0 0.16587103 0.16587103 0.16587103 1.0 0.14928393 0.14928393 0.14928393 1.0 0.13269682 0.13269682 0.13269682 1.0 0.11610972 0.11610972 0.11610972 1.0 0.09952262 0.09952262 0.09952262 1.0 0.08293551 0.08293551 0.08293551 1.0 0.06634841 0.06634841 0.06634841 1.0 0.04976131 0.04976131 0.04976131 1.0 0.03317421 0.03317421 0.03317421 1.0 0.01658710 0.01658710 0.01658710 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 -0.02000000 0.00000000 1.0 0.04000000 -0.04000000 0.00000000 1.0 0.06000000 -0.06000000 0.00000000 1.0 0.08000000 -0.08000000 0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.12000000 -0.12000000 0.00000000 1.0 0.14000000 -0.14000000 0.00000000 1.0 0.16000000 -0.16000000 0.00000000 1.0 0.18000000 -0.18000000 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.22000000 -0.22000000 0.00000000 1.0 0.24000000 -0.24000000 0.00000000 1.0 0.26000000 -0.26000000 0.00000000 1.0 0.28000000 -0.28000000 0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.32000000 -0.32000000 0.00000000 1.0 0.34000000 -0.34000000 0.00000000 1.0 0.36000000 -0.36000000 0.00000000 1.0 0.38000000 -0.38000000 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.42000000 -0.42000000 0.00000000 1.0 0.44000000 -0.44000000 0.00000000 1.0 0.46000000 -0.46000000 0.00000000 1.0 0.48000000 -0.48000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50007020 -0.49992980 -0.02934156 1.0 0.50014041 -0.49985959 -0.05868312 1.0 0.50021061 -0.49978939 -0.08802468 1.0 0.50028081 -0.49971919 -0.11736625 1.0 0.50035102 -0.49964898 -0.14670781 1.0 0.50042122 -0.49957878 -0.17604937 1.0 0.50049142 -0.49950858 -0.20539093 1.0 0.50056163 -0.49943837 -0.23473249 1.0 0.50063183 -0.49936817 -0.26407405 1.0 0.50070203 -0.49929797 -0.29341561 1.0 0.50077224 -0.49922776 -0.32275717 1.0 0.50084244 -0.49915756 -0.35209874 1.0 0.50091264 -0.49908736 -0.38144030 1.0 0.50098285 -0.49901715 -0.41078186 1.0 0.50105305 -0.49894695 -0.44012342 1.0 0.50112325 -0.49887675 -0.46946498 1.0 0.50119346 -0.49880654 -0.49880654 1.0 0.50119346 -0.49880654 -0.49880654 1.0 0.50238691 -0.49761309 -0.49761309 1.0 0.50238691 -0.49761309 -0.49761309 1.0 0.50228746 -0.47687921 -0.47687921 1.0 0.50218801 -0.45614533 -0.45614533 1.0 0.50208855 -0.43541145 -0.43541145 1.0 0.50198910 -0.41467757 -0.41467757 1.0 0.50188964 -0.39394369 -0.39394369 1.0 0.50179019 -0.37320981 -0.37320981 1.0 0.50169073 -0.35247594 -0.35247594 1.0 0.50159128 -0.33174206 -0.33174206 1.0 0.50149182 -0.31100818 -0.31100818 1.0 0.50139237 -0.29027430 -0.29027430 1.0 0.50129291 -0.26954042 -0.26954042 1.0 0.50119346 -0.24880654 -0.24880654 1.0 0.50109400 -0.22807266 -0.22807266 1.0 0.50099455 -0.20733879 -0.20733879 1.0 0.50089509 -0.18660491 -0.18660491 1.0 0.50079564 -0.16587103 -0.16587103 1.0 0.50069618 -0.14513715 -0.14513715 1.0 0.50059673 -0.12440327 -0.12440327 1.0 0.50049727 -0.10366939 -0.10366939 1.0 0.50039782 -0.08293551 -0.08293551 1.0 0.50029836 -0.06220164 -0.06220164 1.0 0.50019891 -0.04146776 -0.04146776 1.0 0.50009945 -0.02073388 -0.02073388 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.02000000 0.02000000 1.0 0.50000000 -0.04000000 0.04000000 1.0 0.50000000 -0.06000000 0.06000000 1.0 0.50000000 -0.08000000 0.08000000 1.0 0.50000000 -0.10000000 0.10000000 1.0 0.50000000 -0.12000000 0.12000000 1.0 0.50000000 -0.14000000 0.14000000 1.0 0.50000000 -0.16000000 0.16000000 1.0 0.50000000 -0.18000000 0.18000000 1.0 0.50000000 -0.20000000 0.20000000 1.0 0.50000000 -0.22000000 0.22000000 1.0 0.50000000 -0.24000000 0.24000000 1.0 0.50000000 -0.26000000 0.26000000 1.0 0.50000000 -0.28000000 0.28000000 1.0 0.50000000 -0.30000000 0.30000000 1.0 0.50000000 -0.32000000 0.32000000 1.0 0.50000000 -0.34000000 0.34000000 1.0 0.50000000 -0.36000000 0.36000000 1.0 0.50000000 -0.38000000 0.38000000 1.0 0.50000000 -0.40000000 0.40000000 1.0 0.50000000 -0.42000000 0.42000000 1.0 0.50000000 -0.44000000 0.44000000 1.0 0.50000000 -0.46000000 0.46000000 1.0 0.50000000 -0.48000000 0.48000000 1.0 0.50000000 -0.50000000 0.50000000 1.0