! Pwscf input file created with ciftopw.py ! Compound: Nb2Tl5S4Br9 &control calculation = 'bands' prefix = 'Nb2Tl5S4Br9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.9843209150425665 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7456485737842744 celldm(5) = -0.5016878618499359 celldm(6) = 0.2473364356342103 nat = 20 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 267.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 217 0.00000000 0.00000000 0.00000000 1.0 -0.01114737 0.01114737 0.01114737 1.0 -0.02229473 0.02229473 0.02229473 1.0 -0.03344210 0.03344210 0.03344210 1.0 -0.04458947 0.04458947 0.04458947 1.0 -0.05573684 0.05573684 0.05573684 1.0 -0.06688420 0.06688420 0.06688420 1.0 -0.07803157 0.07803157 0.07803157 1.0 -0.08917894 0.08917894 0.08917894 1.0 -0.10032630 0.10032630 0.10032630 1.0 -0.11147367 0.11147367 0.11147367 1.0 -0.12262104 0.12262104 0.12262104 1.0 -0.13376841 0.13376841 0.13376841 1.0 -0.14491577 0.14491577 0.14491577 1.0 -0.15606314 0.15606314 0.15606314 1.0 -0.16721051 0.16721051 0.16721051 1.0 -0.17835787 0.17835787 0.17835787 1.0 -0.18950524 0.18950524 0.18950524 1.0 -0.20065261 0.20065261 0.20065261 1.0 -0.21179998 0.21179998 0.21179998 1.0 -0.22294734 0.22294734 0.22294734 1.0 -0.23409471 0.23409471 0.23409471 1.0 -0.24524208 0.24524208 0.24524208 1.0 -0.25638945 0.25638945 0.25638945 1.0 -0.26753681 0.26753681 0.26753681 1.0 -0.27868418 0.27868418 0.27868418 1.0 -0.28983155 0.28983155 0.28983155 1.0 -0.30097891 0.30097891 0.30097891 1.0 -0.30097891 0.30097891 0.30097891 1.0 -0.28596644 0.28596644 0.31599139 1.0 -0.27095396 0.27095396 0.33100386 1.0 -0.25594149 0.25594149 0.34601634 1.0 -0.24092901 0.24092901 0.36102881 1.0 -0.22591654 0.22591654 0.37604129 1.0 -0.21090406 0.21090406 0.39105377 1.0 -0.19589159 0.19589159 0.40606624 1.0 -0.18087911 0.18087911 0.42107872 1.0 -0.16586664 0.16586664 0.43609119 1.0 -0.15085416 0.15085416 0.45110367 1.0 -0.15085416 0.15085416 0.45110367 1.0 -0.13199739 0.13199739 0.45721571 1.0 -0.11314062 0.11314062 0.46332775 1.0 -0.09428385 0.09428385 0.46943979 1.0 -0.07542708 0.07542708 0.47555183 1.0 -0.05657031 0.05657031 0.48166388 1.0 -0.03771354 0.03771354 0.48777592 1.0 -0.01885677 0.01885677 0.49388796 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.26562500 0.23437500 1.0 0.21875000 0.28125000 0.21875000 1.0 0.20312500 0.29687500 0.20312500 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17187500 0.32812500 0.17187500 1.0 0.15625000 0.34375000 0.15625000 1.0 0.14062500 0.35937500 0.14062500 1.0 0.12500000 0.37500000 0.12500000 1.0 0.10937500 0.39062500 0.10937500 1.0 0.09375000 0.40625000 0.09375000 1.0 0.07812500 0.42187500 0.07812500 1.0 0.06250000 0.43750000 0.06250000 1.0 0.04687500 0.45312500 0.04687500 1.0 0.03125000 0.46875000 0.03125000 1.0 0.01562500 0.48437500 0.01562500 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.02736172 0.51809283 -0.02736172 1.0 0.05472344 0.53618565 -0.05472344 1.0 0.08208516 0.55427848 -0.08208516 1.0 0.10944688 0.57237130 -0.10944688 1.0 0.13680860 0.59046413 -0.13680860 1.0 0.16417032 0.60855696 -0.16417032 1.0 0.19153204 0.62664978 -0.19153204 1.0 0.21889376 0.64474261 -0.21889376 1.0 0.24625547 0.66283543 -0.24625547 1.0 0.27361719 0.68092826 -0.27361719 1.0 0.30097891 0.69902109 -0.30097891 1.0 0.30097891 0.69902109 -0.30097891 1.0 0.31203564 0.68796436 -0.31203564 1.0 0.32309237 0.67690763 -0.32309237 1.0 0.33414909 0.66585091 -0.33414909 1.0 0.34520582 0.65479418 -0.34520582 1.0 0.35626255 0.64373745 -0.35626255 1.0 0.36731928 0.63268072 -0.36731928 1.0 0.37837600 0.62162400 -0.37837600 1.0 0.38943273 0.61056727 -0.38943273 1.0 0.40048946 0.59951054 -0.40048946 1.0 0.41154618 0.58845382 -0.41154618 1.0 0.42260291 0.57739709 -0.42260291 1.0 0.43365964 0.56634036 -0.43365964 1.0 0.44471636 0.55528364 -0.44471636 1.0 0.45577309 0.54422691 -0.45577309 1.0 0.46682982 0.53317018 -0.46682982 1.0 0.47788655 0.52211345 -0.47788655 1.0 0.48894327 0.51105673 -0.48894327 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01590342 -0.01590342 0.01590342 1.0 0.03180684 -0.03180684 0.03180684 1.0 0.04771026 -0.04771026 0.04771026 1.0 0.06361368 -0.06361368 0.06361368 1.0 0.07951710 -0.07951710 0.07951710 1.0 0.09542052 -0.09542052 0.09542052 1.0 0.11132394 -0.11132394 0.11132394 1.0 0.12722736 -0.12722736 0.12722736 1.0 0.14313078 -0.14313078 0.14313078 1.0 0.15903420 -0.15903420 0.15903420 1.0 0.17493762 -0.17493762 0.17493762 1.0 0.19084104 -0.19084104 0.19084104 1.0 0.20674446 -0.20674446 0.20674446 1.0 0.22264788 -0.22264788 0.22264788 1.0 0.23855130 -0.23855130 0.23855130 1.0 0.25445473 -0.25445473 0.25445473 1.0 0.27035815 -0.27035815 0.27035815 1.0 0.28626157 -0.28626157 0.28626157 1.0 0.30216499 -0.30216499 0.30216499 1.0 0.31806841 -0.31806841 0.31806841 1.0 0.33397183 -0.33397183 0.33397183 1.0 0.34987525 -0.34987525 0.34987525 1.0 0.34987525 -0.34987525 0.34987525 1.0 0.36238564 -0.32071898 0.32071898 1.0 0.37489604 -0.29156271 0.29156271 1.0 0.38740644 -0.26240644 0.26240644 1.0 0.39991683 -0.23325016 0.23325016 1.0 0.41242723 -0.20409389 0.20409389 1.0 0.42493762 -0.17493762 0.17493762 1.0 0.43744802 -0.14578135 0.14578135 1.0 0.44995842 -0.11662508 0.11662508 1.0 0.46246881 -0.08746881 0.08746881 1.0 0.47497921 -0.05831254 0.05831254 1.0 0.48748960 -0.02915627 0.02915627 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.48863636 0.01136364 0.01136364 1.0 0.47727273 0.02272727 0.02272727 1.0 0.46590909 0.03409091 0.03409091 1.0 0.45454545 0.04545455 0.04545455 1.0 0.44318182 0.05681818 0.05681818 1.0 0.43181818 0.06818182 0.06818182 1.0 0.42045455 0.07954545 0.07954545 1.0 0.40909091 0.09090909 0.09090909 1.0 0.39772727 0.10227273 0.10227273 1.0 0.38636364 0.11363636 0.11363636 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36363636 0.13636364 0.13636364 1.0 0.35227273 0.14772727 0.14772727 1.0 0.34090909 0.15909091 0.15909091 1.0 0.32954545 0.17045455 0.17045455 1.0 0.31818182 0.18181818 0.18181818 1.0 0.30681818 0.19318182 0.19318182 1.0 0.29545455 0.20454545 0.20454545 1.0 0.28409091 0.21590909 0.21590909 1.0 0.27272727 0.22727273 0.22727273 1.0 0.26136364 0.23863636 0.23863636 1.0 0.25000000 0.25000000 0.25000000 1.0 0.15085416 -0.15085416 0.54889633 1.0 0.16191089 -0.16191089 0.53783961 1.0 0.17296761 -0.17296761 0.52678288 1.0 0.18402434 -0.18402434 0.51572615 1.0 0.19508107 -0.19508107 0.50466943 1.0 0.20613780 -0.20613780 0.49361270 1.0 0.21719452 -0.21719452 0.48255597 1.0 0.22825125 -0.22825125 0.47149924 1.0 0.23930798 -0.23930798 0.46044252 1.0 0.25036470 -0.25036470 0.44938579 1.0 0.26142143 -0.26142143 0.43832906 1.0 0.27247816 -0.27247816 0.42727234 1.0 0.28353488 -0.28353488 0.41621561 1.0 0.29459161 -0.29459161 0.40515888 1.0 0.30564834 -0.30564834 0.39410216 1.0 0.31670507 -0.31670507 0.38304543 1.0 0.32776179 -0.32776179 0.37198870 1.0 0.33881852 -0.33881852 0.36093197 1.0 0.34987525 -0.34987525 0.34987525 1.0 0.65012475 0.34987525 -0.34987525 1.0 0.63511228 0.36488772 -0.36488772 1.0 0.62009980 0.37990020 -0.37990020 1.0 0.60508733 0.39491267 -0.39491267 1.0 0.59007485 0.40992515 -0.40992515 1.0 0.57506238 0.42493762 -0.42493762 1.0 0.56004990 0.43995010 -0.43995010 1.0 0.54503743 0.45496257 -0.45496257 1.0 0.53002495 0.46997505 -0.46997505 1.0 0.51501248 0.48498752 -0.48498752 1.0 0.50000000 0.50000000 -0.50000000 1.0