! Pwscf input file created with ciftopw.py ! Compound: HfTl2PbSe4 &control calculation = 'bands' prefix = 'HfTl2PbSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0629147506256373 celldm(2) = 1.0000000000000000 celldm(3) = 0.7722963181663040 celldm(4) = 0.2892799289937767 celldm(5) = 0.2892799289937767 celldm(6) = 0.5598171394861164 nat = 16 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 203 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 0.09523810 0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.19047619 0.19047619 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.23809524 0.23809524 0.00000000 1.0 0.26190476 0.26190476 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30952381 0.30952381 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.38095238 0.38095238 0.00000000 1.0 0.40476190 0.40476190 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.45238095 0.45238095 0.00000000 1.0 0.47619048 0.47619048 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50787889 0.50787889 0.02103442 1.0 0.51575777 0.51575777 0.04206884 1.0 0.52363666 0.52363666 0.06310326 1.0 0.53151555 0.53151555 0.08413768 1.0 0.53939444 0.53939444 0.10517210 1.0 0.54727332 0.54727332 0.12620652 1.0 0.55515221 0.55515221 0.14724094 1.0 0.56303110 0.56303110 0.16827536 1.0 0.57090999 0.57090999 0.18930978 1.0 0.57878887 0.57878887 0.21034420 1.0 0.58666776 0.58666776 0.23137862 1.0 0.59454665 0.59454665 0.25241304 1.0 0.60242553 0.60242553 0.27344746 1.0 0.61030442 0.61030442 0.29448188 1.0 0.61818331 0.61818331 0.31551630 1.0 0.62606220 0.62606220 0.33655072 1.0 0.63394108 0.63394108 0.35758514 1.0 0.64181997 0.64181997 0.37861957 1.0 0.64969886 0.64969886 0.39965399 1.0 0.64969886 0.64969886 0.39965399 1.0 0.63472897 0.63472897 0.40968859 1.0 0.61975909 0.61975909 0.41972319 1.0 0.60478920 0.60478920 0.42975779 1.0 0.58981931 0.58981931 0.43979239 1.0 0.57484943 0.57484943 0.44982699 1.0 0.55987954 0.55987954 0.45986159 1.0 0.54490966 0.54490966 0.46989620 1.0 0.52993977 0.52993977 0.47993080 1.0 0.51496989 0.51496989 0.48996540 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51278748 0.48721252 0.50000000 1.0 0.52557496 0.47442504 0.50000000 1.0 0.53836244 0.46163756 0.50000000 1.0 0.55114993 0.44885007 0.50000000 1.0 0.56393741 0.43606259 0.50000000 1.0 0.57672489 0.42327511 0.50000000 1.0 0.58951237 0.41048763 0.50000000 1.0 0.60229985 0.39770015 0.50000000 1.0 0.61508733 0.38491267 0.50000000 1.0 0.62787481 0.37212519 0.50000000 1.0 0.64066230 0.35933770 0.50000000 1.0 0.65344978 0.34655022 0.50000000 1.0 0.66623726 0.33376274 0.50000000 1.0 0.67902474 0.32097526 0.50000000 1.0 0.69181222 0.30818778 0.50000000 1.0 0.70459970 0.29540030 0.50000000 1.0 0.71738719 0.28261281 0.50000000 1.0 0.73017467 0.26982533 0.50000000 1.0 0.26982533 -0.26982533 0.50000000 1.0 0.25697651 -0.25697651 0.50000000 1.0 0.24412768 -0.24412768 0.50000000 1.0 0.23127886 -0.23127886 0.50000000 1.0 0.21843003 -0.21843003 0.50000000 1.0 0.20558121 -0.20558121 0.50000000 1.0 0.19273238 -0.19273238 0.50000000 1.0 0.17988356 -0.17988356 0.50000000 1.0 0.16703473 -0.16703473 0.50000000 1.0 0.15418590 -0.15418590 0.50000000 1.0 0.14133708 -0.14133708 0.50000000 1.0 0.12848825 -0.12848825 0.50000000 1.0 0.11563943 -0.11563943 0.50000000 1.0 0.10279060 -0.10279060 0.50000000 1.0 0.08994178 -0.08994178 0.50000000 1.0 0.07709295 -0.07709295 0.50000000 1.0 0.06424413 -0.06424413 0.50000000 1.0 0.05139530 -0.05139530 0.50000000 1.0 0.03854648 -0.03854648 0.50000000 1.0 0.02569765 -0.02569765 0.50000000 1.0 0.01284883 -0.01284883 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02502151 0.02502151 0.50716757 1.0 0.05004302 0.05004302 0.51433514 1.0 0.07506453 0.07506453 0.52150272 1.0 0.10008604 0.10008604 0.52867029 1.0 0.12510755 0.12510755 0.53583786 1.0 0.15012906 0.15012906 0.54300543 1.0 0.17515057 0.17515057 0.55017301 1.0 0.20017208 0.20017208 0.55734058 1.0 0.22519359 0.22519359 0.56450815 1.0 0.25021510 0.25021510 0.57167572 1.0 0.27523661 0.27523661 0.57884330 1.0 0.30025812 0.30025812 0.58601087 1.0 0.32527963 0.32527963 0.59317844 1.0 0.35030114 0.35030114 0.60034601 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51315152 0.48684848 0.00000000 1.0 0.52630305 0.47369695 0.00000000 1.0 0.53945457 0.46054543 0.00000000 1.0 0.55260609 0.44739391 0.00000000 1.0 0.56575761 0.43424239 0.00000000 1.0 0.57890914 0.42109086 0.00000000 1.0 0.59206066 0.40793934 0.00000000 1.0 0.60521218 0.39478782 0.00000000 1.0 0.61836371 0.38163629 0.00000000 1.0 0.63151523 0.36848477 0.00000000 1.0 0.64466675 0.35533325 0.00000000 1.0 0.65781827 0.34218173 0.00000000 1.0 0.67096980 0.32903020 0.00000000 1.0 0.32903020 -0.32903020 -0.00000000 1.0 0.31586899 -0.31586899 -0.00000000 1.0 0.30270779 -0.30270779 -0.00000000 1.0 0.28954658 -0.28954658 -0.00000000 1.0 0.27638537 -0.27638537 -0.00000000 1.0 0.26322416 -0.26322416 -0.00000000 1.0 0.25006295 -0.25006295 -0.00000000 1.0 0.23690175 -0.23690175 -0.00000000 1.0 0.22374054 -0.22374054 -0.00000000 1.0 0.21057933 -0.21057933 -0.00000000 1.0 0.19741812 -0.19741812 -0.00000000 1.0 0.18425691 -0.18425691 -0.00000000 1.0 0.17109571 -0.17109571 -0.00000000 1.0 0.15793450 -0.15793450 -0.00000000 1.0 0.14477329 -0.14477329 -0.00000000 1.0 0.13161208 -0.13161208 -0.00000000 1.0 0.11845087 -0.11845087 -0.00000000 1.0 0.10528966 -0.10528966 -0.00000000 1.0 0.09212846 -0.09212846 -0.00000000 1.0 0.07896725 -0.07896725 -0.00000000 1.0 0.06580604 -0.06580604 -0.00000000 1.0 0.05264483 -0.05264483 -0.00000000 1.0 0.03948362 -0.03948362 -0.00000000 1.0 0.02632242 -0.02632242 -0.00000000 1.0 0.01316121 -0.01316121 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06818182 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.11363636 -0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15909091 -0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.20454545 0.00000000 0.00000000 1.0 0.22727273 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.29545455 0.00000000 0.00000000 1.0 0.31818182 -0.00000000 0.00000000 1.0 0.34090909 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.38636364 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.43181818 0.00000000 0.00000000 1.0 0.45454545 -0.00000000 0.00000000 1.0 0.47727273 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48333333 0.00000000 0.48333333 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43333333 0.00000000 0.43333333 1.0 0.41666667 -0.00000000 0.41666667 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38333333 0.00000000 0.38333333 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31666667 0.00000000 0.31666667 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28333333 0.00000000 0.28333333 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23333333 0.00000000 0.23333333 1.0 0.21666667 0.00000000 0.21666667 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18333333 0.00000000 0.18333333 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13333333 0.00000000 0.13333333 1.0 0.11666667 0.00000000 0.11666667 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08333333 0.00000000 0.08333333 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03333333 0.00000000 0.03333333 1.0 0.01666667 -0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0