! Pwscf input file created with ciftopw.py ! Compound: Tl2AgI3 &control calculation = 'bands' prefix = 'Tl2AgI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9558140891661999 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.3227002117600377 celldm(5) = 0.3227002117600377 celldm(6) = 0.3227002117600377 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 211.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 155 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 -0.00000000 1.0 0.05000000 0.00000000 -0.00000000 1.0 0.07500000 -0.00000000 -0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.12500000 0.00000000 -0.00000000 1.0 0.15000000 -0.00000000 -0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.22500000 -0.00000000 -0.00000000 1.0 0.25000000 0.00000000 -0.00000000 1.0 0.27500000 0.00000000 -0.00000000 1.0 0.30000000 -0.00000000 -0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.42500000 -0.00000000 -0.00000000 1.0 0.45000000 -0.00000000 -0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.01599355 -0.01599355 1.0 0.50000000 0.03198709 -0.03198709 1.0 0.50000000 0.04798064 -0.04798064 1.0 0.50000000 0.06397419 -0.06397419 1.0 0.50000000 0.07996774 -0.07996774 1.0 0.50000000 0.09596128 -0.09596128 1.0 0.50000000 0.11195483 -0.11195483 1.0 0.50000000 0.12794838 -0.12794838 1.0 0.50000000 0.14394193 -0.14394193 1.0 0.50000000 0.15993547 -0.15993547 1.0 0.50000000 0.17592902 -0.17592902 1.0 0.50000000 0.19192257 -0.19192257 1.0 0.50000000 0.20791611 -0.20791611 1.0 0.50000000 0.22390966 -0.22390966 1.0 0.50000000 0.23990321 -0.23990321 1.0 0.50000000 0.25589676 -0.25589676 1.0 0.50000000 0.27189030 -0.27189030 1.0 0.50000000 0.28788385 -0.28788385 1.0 0.50000000 0.30387740 -0.30387740 1.0 0.69612260 0.50000000 0.30387740 1.0 0.67977905 0.50000000 0.32022095 1.0 0.66343550 0.50000000 0.33656450 1.0 0.64709195 0.50000000 0.35290805 1.0 0.63074840 0.50000000 0.36925160 1.0 0.61440485 0.50000000 0.38559515 1.0 0.59806130 0.50000000 0.40193870 1.0 0.58171775 0.50000000 0.41828225 1.0 0.56537420 0.50000000 0.43462580 1.0 0.54903065 0.50000000 0.45096935 1.0 0.53268710 0.50000000 0.46731290 1.0 0.51634355 0.50000000 0.48365645 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47916667 0.47916667 0.47916667 1.0 0.45833333 0.45833333 0.45833333 1.0 0.43750000 0.43750000 0.43750000 1.0 0.41666667 0.41666667 0.41666667 1.0 0.39583333 0.39583333 0.39583333 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35416667 0.35416667 0.35416667 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31250000 0.31250000 0.31250000 1.0 0.29166667 0.29166667 0.29166667 1.0 0.27083333 0.27083333 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22916667 0.22916667 0.22916667 1.0 0.20833333 0.20833333 0.20833333 1.0 0.18750000 0.18750000 0.18750000 1.0 0.16666667 0.16666667 0.16666667 1.0 0.14583333 0.14583333 0.14583333 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10416667 0.10416667 0.10416667 1.0 0.08333333 0.08333333 0.08333333 1.0 0.06250000 0.06250000 0.06250000 1.0 0.04166667 0.04166667 0.04166667 1.0 0.02083333 0.02083333 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01607755 0.00000000 -0.01607755 1.0 0.03215510 0.00000000 -0.03215510 1.0 0.04823264 -0.00000000 -0.04823264 1.0 0.06431019 0.00000000 -0.06431019 1.0 0.08038774 0.00000000 -0.08038774 1.0 0.09646529 -0.00000000 -0.09646529 1.0 0.11254284 0.00000000 -0.11254284 1.0 0.12862038 0.00000000 -0.12862038 1.0 0.14469793 0.00000000 -0.14469793 1.0 0.16077548 0.00000000 -0.16077548 1.0 0.17685303 -0.00000000 -0.17685303 1.0 0.19293058 -0.00000000 -0.19293058 1.0 0.20900812 0.00000000 -0.20900812 1.0 0.22508567 0.00000000 -0.22508567 1.0 0.24116322 -0.00000000 -0.24116322 1.0 0.25724077 0.00000000 -0.25724077 1.0 0.27331832 0.00000000 -0.27331832 1.0 0.28939586 0.00000000 -0.28939586 1.0 0.30547341 -0.00000000 -0.30547341 1.0 0.32155096 0.00000000 -0.32155096 1.0 0.33762851 0.00000000 -0.33762851 1.0 0.35370606 -0.00000000 -0.35370606 1.0 0.36978360 -0.00000000 -0.36978360 1.0 0.38586115 -0.00000000 -0.38586115 1.0 0.40193870 0.00000000 -0.40193870 1.0 0.59806130 0.40193870 -0.00000000 1.0 0.58171775 0.41828225 -0.00000000 1.0 0.56537420 0.43462580 -0.00000000 1.0 0.54903065 0.45096935 -0.00000000 1.0 0.53268710 0.46731290 -0.00000000 1.0 0.51634355 0.48365645 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50891466 0.50891466 0.02762522 1.0 0.51782933 0.51782933 0.05525044 1.0 0.52674399 0.52674399 0.08287565 1.0 0.53565865 0.53565865 0.11050087 1.0 0.54457332 0.54457332 0.13812609 1.0 0.55348798 0.55348798 0.16575131 1.0 0.56240265 0.56240265 0.19337653 1.0 0.57131731 0.57131731 0.22100174 1.0 0.58023197 0.58023197 0.24862696 1.0 0.58914664 0.58914664 0.27625218 1.0 0.59806130 0.59806130 0.30387740 1.0 0.59806130 0.59806130 0.30387740 1.0 0.58914664 0.58914664 0.32170673 1.0 0.58023197 0.58023197 0.33953605 1.0 0.57131731 0.57131731 0.35736538 1.0 0.56240265 0.56240265 0.37519471 1.0 0.55348798 0.55348798 0.39302404 1.0 0.54457332 0.54457332 0.41085336 1.0 0.53565865 0.53565865 0.42868269 1.0 0.52674399 0.52674399 0.44651202 1.0 0.51782933 0.51782933 0.46434135 1.0 0.50891466 0.50891466 0.48217067 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.51089570 0.02232993 0.02232993 1.0 0.52179140 0.04465986 0.04465986 1.0 0.53268710 0.06698978 0.06698978 1.0 0.54358280 0.08931971 0.08931971 1.0 0.55447850 0.11164964 0.11164964 1.0 0.56537420 0.13397957 0.13397957 1.0 0.57626990 0.15630949 0.15630949 1.0 0.58716560 0.17863942 0.17863942 1.0 0.59806130 0.20096935 0.20096935 1.0 0.60895700 0.22329928 0.22329928 1.0 0.61985270 0.24562921 0.24562921 1.0 0.63074840 0.26795913 0.26795913 1.0 0.64164410 0.29028906 0.29028906 1.0 0.65253980 0.31261899 0.31261899 1.0 0.66343550 0.33494892 0.33494892 1.0 0.67433120 0.35727884 0.35727884 1.0 0.68522690 0.37960877 0.37960877 1.0 0.69612260 0.40193870 0.40193870 1.0