! Pwscf input file created with ciftopw.py ! Compound: ZrTl2S3 &control calculation = 'bands' prefix = 'ZrTl2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1150073211838993 celldm(2) = 2.1024408382247484 celldm(3) = 2.7291705399590986 celldm(4) = 0.1301108853287665 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 50.00000000 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 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02408585 0.50406801 1.0 0.00000000 0.04817170 0.50813603 1.0 0.00000000 0.07225755 0.51220404 1.0 0.00000000 0.09634339 0.51627206 1.0 0.00000000 0.12042924 0.52034007 1.0 0.00000000 0.14451509 0.52440809 1.0 0.00000000 0.16860094 0.52847610 1.0 0.00000000 0.19268679 0.53254411 1.0 0.00000000 0.21677264 0.53661213 1.0 0.00000000 0.24085849 0.54068014 1.0 0.00000000 0.26494434 0.54474816 1.0 0.00000000 0.28903018 0.54881617 1.0 0.00000000 0.31311603 0.55288419 1.0 0.00000000 0.33720188 0.55695220 1.0 0.00000000 0.36128773 0.56102022 1.0 0.00000000 0.38537358 0.56508823 1.0 0.00000000 0.40945943 0.56915624 1.0 0.00000000 0.43354528 0.57322426 1.0 0.00000000 0.45763113 0.57729227 1.0 0.00000000 0.45763113 0.57729227 1.0 0.00000000 0.46822334 0.55796920 1.0 0.00000000 0.47881556 0.53864614 1.0 0.00000000 0.48940778 0.51932307 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01190476 0.50000000 0.50000000 1.0 0.02380952 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.04761905 0.50000000 0.50000000 1.0 0.05952381 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.09523810 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.11904762 0.50000000 0.50000000 1.0 0.13095238 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.15476190 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.19047619 0.50000000 0.50000000 1.0 0.20238095 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.22619048 0.50000000 0.50000000 1.0 0.23809524 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26190476 0.50000000 0.50000000 1.0 0.27380952 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.29761905 0.50000000 0.50000000 1.0 0.30952381 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.34523810 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.36904762 0.50000000 0.50000000 1.0 0.38095238 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.40476190 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44047619 0.50000000 0.50000000 1.0 0.45238095 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.47619048 0.50000000 0.50000000 1.0 0.48809524 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51059222 0.48067693 1.0 0.50000000 0.52118444 0.46135386 1.0 0.50000000 0.53177666 0.44203080 1.0 0.50000000 0.54236887 0.42270773 1.0 0.50000000 0.54236887 0.42270773 1.0 0.50000000 0.53910973 0.39019175 1.0 0.50000000 0.53585059 0.35767577 1.0 0.50000000 0.53259144 0.32515979 1.0 0.50000000 0.52933230 0.29264381 1.0 0.50000000 0.52607315 0.26012783 1.0 0.50000000 0.52281401 0.22761185 1.0 0.50000000 0.51955487 0.19509587 1.0 0.50000000 0.51629572 0.16257990 1.0 0.50000000 0.51303658 0.13006392 1.0 0.50000000 0.50977743 0.09754794 1.0 0.50000000 0.50651829 0.06503196 1.0 0.50000000 0.50325914 0.03251598 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48809524 0.50000000 0.00000000 1.0 0.47619048 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.45238095 0.50000000 0.00000000 1.0 0.44047619 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.40476190 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.38095238 0.50000000 0.00000000 1.0 0.36904762 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34523810 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.30952381 0.50000000 0.00000000 1.0 0.29761905 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27380952 0.50000000 0.00000000 1.0 0.26190476 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23809524 0.50000000 0.00000000 1.0 0.22619048 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20238095 0.50000000 0.00000000 1.0 0.19047619 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15476190 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.13095238 0.50000000 0.00000000 1.0 0.11904762 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.09523810 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05952381 0.50000000 0.00000000 1.0 0.04761905 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.02380952 0.50000000 0.00000000 1.0 0.01190476 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50325914 0.03251598 1.0 0.00000000 0.50651829 0.06503196 1.0 0.00000000 0.50977743 0.09754794 1.0 0.00000000 0.51303658 0.13006392 1.0 0.00000000 0.51629572 0.16257990 1.0 0.00000000 0.51955487 0.19509587 1.0 0.00000000 0.52281401 0.22761185 1.0 0.00000000 0.52607315 0.26012783 1.0 0.00000000 0.52933230 0.29264381 1.0 0.00000000 0.53259144 0.32515979 1.0 0.00000000 0.53585059 0.35767577 1.0 0.00000000 0.53910973 0.39019175 1.0 0.00000000 0.54236887 0.42270773 1.0 0.50000000 0.45763113 0.57729227 1.0 0.50000000 0.43354528 0.57322426 1.0 0.50000000 0.40945943 0.56915624 1.0 0.50000000 0.38537358 0.56508823 1.0 0.50000000 0.36128773 0.56102022 1.0 0.50000000 0.33720188 0.55695220 1.0 0.50000000 0.31311603 0.55288419 1.0 0.50000000 0.28903018 0.54881617 1.0 0.50000000 0.26494434 0.54474816 1.0 0.50000000 0.24085849 0.54068014 1.0 0.50000000 0.21677264 0.53661213 1.0 0.50000000 0.19268679 0.53254411 1.0 0.50000000 0.16860094 0.52847610 1.0 0.50000000 0.14451509 0.52440809 1.0 0.50000000 0.12042924 0.52034007 1.0 0.50000000 0.09634339 0.51627206 1.0 0.50000000 0.07225755 0.51220404 1.0 0.50000000 0.04817170 0.50813603 1.0 0.50000000 0.02408585 0.50406801 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01190476 0.00000000 0.50000000 1.0 0.02380952 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.04761905 0.00000000 0.50000000 1.0 0.05952381 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.09523810 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.11904762 0.00000000 0.50000000 1.0 0.13095238 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.15476190 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.19047619 0.00000000 0.50000000 1.0 0.20238095 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22619048 0.00000000 0.50000000 1.0 0.23809524 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26190476 0.00000000 0.50000000 1.0 0.27380952 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.29761905 0.00000000 0.50000000 1.0 0.30952381 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34523810 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.36904762 0.00000000 0.50000000 1.0 0.38095238 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.40476190 0.00000000 0.50000000 1.0 0.41666667 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44047619 0.00000000 0.50000000 1.0 0.45238095 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.47619048 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0