! Pwscf input file created with ciftopw.py ! Compound: NbTeI3 &control calculation = 'bands' prefix = 'NbTeI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0387743722810008 celldm(2) = 0.9612330057881275 celldm(3) = 1.8135684479741552 celldm(4) = 0.1481546337809376 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 48.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 169 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02243226 0.50627037 1.0 0.00000000 0.04486451 0.51254075 1.0 0.00000000 0.06729677 0.51881112 1.0 0.00000000 0.08972902 0.52508150 1.0 0.00000000 0.11216128 0.53135187 1.0 0.00000000 0.13459353 0.53762225 1.0 0.00000000 0.15702579 0.54389262 1.0 0.00000000 0.17945805 0.55016299 1.0 0.00000000 0.20189030 0.55643337 1.0 0.00000000 0.22432256 0.56270374 1.0 0.00000000 0.24675481 0.56897412 1.0 0.00000000 0.26918707 0.57524449 1.0 0.00000000 0.29161932 0.58151487 1.0 0.00000000 0.31405158 0.58778524 1.0 0.00000000 0.33648384 0.59405561 1.0 0.00000000 0.35891609 0.60032599 1.0 0.00000000 0.38134835 0.60659636 1.0 0.00000000 0.40378060 0.61286674 1.0 0.00000000 0.42621286 0.61913711 1.0 0.00000000 0.44864511 0.62540748 1.0 0.00000000 0.47107737 0.63167786 1.0 0.00000000 0.47107737 0.63167786 1.0 0.00000000 0.47830803 0.59875839 1.0 0.00000000 0.48553868 0.56583893 1.0 0.00000000 0.49276934 0.53291946 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50723066 0.46708054 1.0 0.50000000 0.51446132 0.43416107 1.0 0.50000000 0.52169197 0.40124161 1.0 0.50000000 0.52892263 0.36832214 1.0 0.50000000 0.52892263 0.36832214 1.0 0.50000000 0.52570900 0.32739746 1.0 0.50000000 0.52249538 0.28647278 1.0 0.50000000 0.51928175 0.24554809 1.0 0.50000000 0.51606813 0.20462341 1.0 0.50000000 0.51285450 0.16369873 1.0 0.50000000 0.50964088 0.12277405 1.0 0.50000000 0.50642725 0.08184936 1.0 0.50000000 0.50321363 0.04092468 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50321363 0.04092468 1.0 0.00000000 0.50642725 0.08184936 1.0 0.00000000 0.50964088 0.12277405 1.0 0.00000000 0.51285450 0.16369873 1.0 0.00000000 0.51606813 0.20462341 1.0 0.00000000 0.51928175 0.24554809 1.0 0.00000000 0.52249538 0.28647278 1.0 0.00000000 0.52570900 0.32739746 1.0 0.00000000 0.52892263 0.36832214 1.0 0.50000000 0.47107737 0.63167786 1.0 0.50000000 0.44864511 0.62540748 1.0 0.50000000 0.42621286 0.61913711 1.0 0.50000000 0.40378060 0.61286674 1.0 0.50000000 0.38134835 0.60659636 1.0 0.50000000 0.35891609 0.60032599 1.0 0.50000000 0.33648384 0.59405561 1.0 0.50000000 0.31405158 0.58778524 1.0 0.50000000 0.29161932 0.58151487 1.0 0.50000000 0.26918707 0.57524449 1.0 0.50000000 0.24675481 0.56897412 1.0 0.50000000 0.22432256 0.56270374 1.0 0.50000000 0.20189030 0.55643337 1.0 0.50000000 0.17945805 0.55016299 1.0 0.50000000 0.15702579 0.54389262 1.0 0.50000000 0.13459353 0.53762225 1.0 0.50000000 0.11216128 0.53135187 1.0 0.50000000 0.08972902 0.52508150 1.0 0.50000000 0.06729677 0.51881112 1.0 0.50000000 0.04486451 0.51254075 1.0 0.50000000 0.02243226 0.50627037 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.45833333 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0