! Pwscf input file created with ciftopw.py ! Compound: TiBrO &control calculation = 'bands' prefix = 'TiBrO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5894745236430001 celldm(2) = 1.0860338399770575 celldm(3) = 2.4459420705477490 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 440 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.03260870 -0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05434783 0.00000000 0.00000000 1.0 0.06521739 -0.00000000 0.00000000 1.0 0.07608696 -0.00000000 0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.09782609 -0.00000000 0.00000000 1.0 0.10869565 0.00000000 0.00000000 1.0 0.11956522 -0.00000000 0.00000000 1.0 0.13043478 -0.00000000 0.00000000 1.0 0.14130435 0.00000000 0.00000000 1.0 0.15217391 -0.00000000 0.00000000 1.0 0.16304348 0.00000000 0.00000000 1.0 0.17391304 0.00000000 0.00000000 1.0 0.18478261 0.00000000 0.00000000 1.0 0.19565217 -0.00000000 0.00000000 1.0 0.20652174 0.00000000 0.00000000 1.0 0.21739130 0.00000000 0.00000000 1.0 0.22826087 -0.00000000 0.00000000 1.0 0.23913043 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26086957 -0.00000000 0.00000000 1.0 0.27173913 -0.00000000 0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.29347826 0.00000000 0.00000000 1.0 0.30434783 -0.00000000 0.00000000 1.0 0.31521739 0.00000000 0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.33695652 0.00000000 0.00000000 1.0 0.34782609 0.00000000 0.00000000 1.0 0.35869565 -0.00000000 0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.38043478 0.00000000 0.00000000 1.0 0.39130435 -0.00000000 0.00000000 1.0 0.40217391 0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.42391304 -0.00000000 0.00000000 1.0 0.43478261 0.00000000 0.00000000 1.0 0.44565217 0.00000000 0.00000000 1.0 0.45652174 -0.00000000 0.00000000 1.0 0.46739130 0.00000000 0.00000000 1.0 0.47826087 -0.00000000 0.00000000 1.0 0.48913043 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01190476 0.00000000 1.0 0.50000000 0.02380952 0.00000000 1.0 0.50000000 0.03571429 0.00000000 1.0 0.50000000 0.04761905 0.00000000 1.0 0.50000000 0.05952381 0.00000000 1.0 0.50000000 0.07142857 0.00000000 1.0 0.50000000 0.08333333 0.00000000 1.0 0.50000000 0.09523810 0.00000000 1.0 0.50000000 0.10714286 0.00000000 1.0 0.50000000 0.11904762 0.00000000 1.0 0.50000000 0.13095238 0.00000000 1.0 0.50000000 0.14285714 0.00000000 1.0 0.50000000 0.15476190 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.17857143 0.00000000 1.0 0.50000000 0.19047619 0.00000000 1.0 0.50000000 0.20238095 0.00000000 1.0 0.50000000 0.21428571 0.00000000 1.0 0.50000000 0.22619048 0.00000000 1.0 0.50000000 0.23809524 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26190476 0.00000000 1.0 0.50000000 0.27380952 0.00000000 1.0 0.50000000 0.28571429 0.00000000 1.0 0.50000000 0.29761905 0.00000000 1.0 0.50000000 0.30952381 0.00000000 1.0 0.50000000 0.32142857 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.34523810 0.00000000 1.0 0.50000000 0.35714286 0.00000000 1.0 0.50000000 0.36904762 0.00000000 1.0 0.50000000 0.38095238 0.00000000 1.0 0.50000000 0.39285714 0.00000000 1.0 0.50000000 0.40476190 0.00000000 1.0 0.50000000 0.41666667 0.00000000 1.0 0.50000000 0.42857143 0.00000000 1.0 0.50000000 0.44047619 0.00000000 1.0 0.50000000 0.45238095 0.00000000 1.0 0.50000000 0.46428571 0.00000000 1.0 0.50000000 0.47619048 0.00000000 1.0 0.50000000 0.48809524 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48913043 0.50000000 0.00000000 1.0 0.47826087 0.50000000 0.00000000 1.0 0.46739130 0.50000000 0.00000000 1.0 0.45652174 0.50000000 0.00000000 1.0 0.44565217 0.50000000 0.00000000 1.0 0.43478261 0.50000000 0.00000000 1.0 0.42391304 0.50000000 0.00000000 1.0 0.41304348 0.50000000 0.00000000 1.0 0.40217391 0.50000000 0.00000000 1.0 0.39130435 0.50000000 0.00000000 1.0 0.38043478 0.50000000 0.00000000 1.0 0.36956522 0.50000000 0.00000000 1.0 0.35869565 0.50000000 0.00000000 1.0 0.34782609 0.50000000 0.00000000 1.0 0.33695652 0.50000000 0.00000000 1.0 0.32608696 0.50000000 0.00000000 1.0 0.31521739 0.50000000 0.00000000 1.0 0.30434783 0.50000000 0.00000000 1.0 0.29347826 0.50000000 0.00000000 1.0 0.28260870 0.50000000 0.00000000 1.0 0.27173913 0.50000000 0.00000000 1.0 0.26086957 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23913043 0.50000000 0.00000000 1.0 0.22826087 0.50000000 0.00000000 1.0 0.21739130 0.50000000 0.00000000 1.0 0.20652174 0.50000000 0.00000000 1.0 0.19565217 0.50000000 0.00000000 1.0 0.18478261 0.50000000 0.00000000 1.0 0.17391304 0.50000000 0.00000000 1.0 0.16304348 0.50000000 0.00000000 1.0 0.15217391 0.50000000 0.00000000 1.0 0.14130435 0.50000000 0.00000000 1.0 0.13043478 0.50000000 0.00000000 1.0 0.11956522 0.50000000 0.00000000 1.0 0.10869565 0.50000000 0.00000000 1.0 0.09782609 0.50000000 0.00000000 1.0 0.08695652 0.50000000 0.00000000 1.0 0.07608696 0.50000000 0.00000000 1.0 0.06521739 0.50000000 0.00000000 1.0 0.05434783 0.50000000 0.00000000 1.0 0.04347826 0.50000000 0.00000000 1.0 0.03260870 0.50000000 0.00000000 1.0 0.02173913 0.50000000 0.00000000 1.0 0.01086957 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48809524 0.00000000 1.0 0.00000000 0.47619048 0.00000000 1.0 0.00000000 0.46428571 0.00000000 1.0 0.00000000 0.45238095 0.00000000 1.0 0.00000000 0.44047619 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.41666667 0.00000000 1.0 0.00000000 0.40476190 0.00000000 1.0 0.00000000 0.39285714 0.00000000 1.0 0.00000000 0.38095238 0.00000000 1.0 0.00000000 0.36904762 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.34523810 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.32142857 0.00000000 1.0 0.00000000 0.30952381 0.00000000 1.0 0.00000000 0.29761905 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.27380952 0.00000000 1.0 0.00000000 0.26190476 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23809524 0.00000000 1.0 0.00000000 0.22619048 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.20238095 0.00000000 1.0 0.00000000 0.19047619 0.00000000 1.0 0.00000000 0.17857143 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.15476190 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.13095238 0.00000000 1.0 0.00000000 0.11904762 0.00000000 1.0 0.00000000 0.10714286 0.00000000 1.0 0.00000000 0.09523810 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.05952381 0.00000000 1.0 0.00000000 0.04761905 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.02380952 0.00000000 1.0 0.00000000 0.01190476 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 -0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 -0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 -0.00000000 0.00000000 0.23684211 1.0 -0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 -0.00000000 0.34210526 1.0 -0.00000000 0.00000000 0.36842105 1.0 -0.00000000 -0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 -0.00000000 0.00000000 0.44736842 1.0 -0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01086957 -0.00000000 0.50000000 1.0 0.02173913 0.00000000 0.50000000 1.0 0.03260870 -0.00000000 0.50000000 1.0 0.04347826 0.00000000 0.50000000 1.0 0.05434783 -0.00000000 0.50000000 1.0 0.06521739 -0.00000000 0.50000000 1.0 0.07608696 -0.00000000 0.50000000 1.0 0.08695652 0.00000000 0.50000000 1.0 0.09782609 -0.00000000 0.50000000 1.0 0.10869565 -0.00000000 0.50000000 1.0 0.11956522 -0.00000000 0.50000000 1.0 0.13043478 0.00000000 0.50000000 1.0 0.14130435 -0.00000000 0.50000000 1.0 0.15217391 -0.00000000 0.50000000 1.0 0.16304348 0.00000000 0.50000000 1.0 0.17391304 0.00000000 0.50000000 1.0 0.18478261 -0.00000000 0.50000000 1.0 0.19565217 -0.00000000 0.50000000 1.0 0.20652174 0.00000000 0.50000000 1.0 0.21739130 0.00000000 0.50000000 1.0 0.22826087 -0.00000000 0.50000000 1.0 0.23913043 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26086957 -0.00000000 0.50000000 1.0 0.27173913 0.00000000 0.50000000 1.0 0.28260870 0.00000000 0.50000000 1.0 0.29347826 0.00000000 0.50000000 1.0 0.30434783 -0.00000000 0.50000000 1.0 0.31521739 -0.00000000 0.50000000 1.0 0.32608696 0.00000000 0.50000000 1.0 0.33695652 0.00000000 0.50000000 1.0 0.34782609 -0.00000000 0.50000000 1.0 0.35869565 -0.00000000 0.50000000 1.0 0.36956522 -0.00000000 0.50000000 1.0 0.38043478 -0.00000000 0.50000000 1.0 0.39130435 -0.00000000 0.50000000 1.0 0.40217391 0.00000000 0.50000000 1.0 0.41304348 -0.00000000 0.50000000 1.0 0.42391304 -0.00000000 0.50000000 1.0 0.43478261 0.00000000 0.50000000 1.0 0.44565217 -0.00000000 0.50000000 1.0 0.45652174 -0.00000000 0.50000000 1.0 0.46739130 -0.00000000 0.50000000 1.0 0.47826087 -0.00000000 0.50000000 1.0 0.48913043 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01190476 0.50000000 1.0 0.50000000 0.02380952 0.50000000 1.0 0.50000000 0.03571429 0.50000000 1.0 0.50000000 0.04761905 0.50000000 1.0 0.50000000 0.05952381 0.50000000 1.0 0.50000000 0.07142857 0.50000000 1.0 0.50000000 0.08333333 0.50000000 1.0 0.50000000 0.09523810 0.50000000 1.0 0.50000000 0.10714286 0.50000000 1.0 0.50000000 0.11904762 0.50000000 1.0 0.50000000 0.13095238 0.50000000 1.0 0.50000000 0.14285714 0.50000000 1.0 0.50000000 0.15476190 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.17857143 0.50000000 1.0 0.50000000 0.19047619 0.50000000 1.0 0.50000000 0.20238095 0.50000000 1.0 0.50000000 0.21428571 0.50000000 1.0 0.50000000 0.22619048 0.50000000 1.0 0.50000000 0.23809524 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26190476 0.50000000 1.0 0.50000000 0.27380952 0.50000000 1.0 0.50000000 0.28571429 0.50000000 1.0 0.50000000 0.29761905 0.50000000 1.0 0.50000000 0.30952381 0.50000000 1.0 0.50000000 0.32142857 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.34523810 0.50000000 1.0 0.50000000 0.35714286 0.50000000 1.0 0.50000000 0.36904762 0.50000000 1.0 0.50000000 0.38095238 0.50000000 1.0 0.50000000 0.39285714 0.50000000 1.0 0.50000000 0.40476190 0.50000000 1.0 0.50000000 0.41666667 0.50000000 1.0 0.50000000 0.42857143 0.50000000 1.0 0.50000000 0.44047619 0.50000000 1.0 0.50000000 0.45238095 0.50000000 1.0 0.50000000 0.46428571 0.50000000 1.0 0.50000000 0.47619048 0.50000000 1.0 0.50000000 0.48809524 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48913043 0.50000000 0.50000000 1.0 0.47826087 0.50000000 0.50000000 1.0 0.46739130 0.50000000 0.50000000 1.0 0.45652174 0.50000000 0.50000000 1.0 0.44565217 0.50000000 0.50000000 1.0 0.43478261 0.50000000 0.50000000 1.0 0.42391304 0.50000000 0.50000000 1.0 0.41304348 0.50000000 0.50000000 1.0 0.40217391 0.50000000 0.50000000 1.0 0.39130435 0.50000000 0.50000000 1.0 0.38043478 0.50000000 0.50000000 1.0 0.36956522 0.50000000 0.50000000 1.0 0.35869565 0.50000000 0.50000000 1.0 0.34782609 0.50000000 0.50000000 1.0 0.33695652 0.50000000 0.50000000 1.0 0.32608696 0.50000000 0.50000000 1.0 0.31521739 0.50000000 0.50000000 1.0 0.30434783 0.50000000 0.50000000 1.0 0.29347826 0.50000000 0.50000000 1.0 0.28260870 0.50000000 0.50000000 1.0 0.27173913 0.50000000 0.50000000 1.0 0.26086957 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23913043 0.50000000 0.50000000 1.0 0.22826087 0.50000000 0.50000000 1.0 0.21739130 0.50000000 0.50000000 1.0 0.20652174 0.50000000 0.50000000 1.0 0.19565217 0.50000000 0.50000000 1.0 0.18478261 0.50000000 0.50000000 1.0 0.17391304 0.50000000 0.50000000 1.0 0.16304348 0.50000000 0.50000000 1.0 0.15217391 0.50000000 0.50000000 1.0 0.14130435 0.50000000 0.50000000 1.0 0.13043478 0.50000000 0.50000000 1.0 0.11956522 0.50000000 0.50000000 1.0 0.10869565 0.50000000 0.50000000 1.0 0.09782609 0.50000000 0.50000000 1.0 0.08695652 0.50000000 0.50000000 1.0 0.07608696 0.50000000 0.50000000 1.0 0.06521739 0.50000000 0.50000000 1.0 0.05434783 0.50000000 0.50000000 1.0 0.04347826 0.50000000 0.50000000 1.0 0.03260870 0.50000000 0.50000000 1.0 0.02173913 0.50000000 0.50000000 1.0 0.01086957 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48809524 0.50000000 1.0 0.00000000 0.47619048 0.50000000 1.0 0.00000000 0.46428571 0.50000000 1.0 0.00000000 0.45238095 0.50000000 1.0 0.00000000 0.44047619 0.50000000 1.0 0.00000000 0.42857143 0.50000000 1.0 0.00000000 0.41666667 0.50000000 1.0 0.00000000 0.40476190 0.50000000 1.0 0.00000000 0.39285714 0.50000000 1.0 0.00000000 0.38095238 0.50000000 1.0 0.00000000 0.36904762 0.50000000 1.0 0.00000000 0.35714286 0.50000000 1.0 0.00000000 0.34523810 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.32142857 0.50000000 1.0 0.00000000 0.30952381 0.50000000 1.0 0.00000000 0.29761905 0.50000000 1.0 0.00000000 0.28571429 0.50000000 1.0 0.00000000 0.27380952 0.50000000 1.0 0.00000000 0.26190476 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23809524 0.50000000 1.0 0.00000000 0.22619048 0.50000000 1.0 0.00000000 0.21428571 0.50000000 1.0 0.00000000 0.20238095 0.50000000 1.0 0.00000000 0.19047619 0.50000000 1.0 0.00000000 0.17857143 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.15476190 0.50000000 1.0 0.00000000 0.14285714 0.50000000 1.0 0.00000000 0.13095238 0.50000000 1.0 0.00000000 0.11904762 0.50000000 1.0 0.00000000 0.10714286 0.50000000 1.0 0.00000000 0.09523810 0.50000000 1.0 0.00000000 0.08333333 0.50000000 1.0 0.00000000 0.07142857 0.50000000 1.0 0.00000000 0.05952381 0.50000000 1.0 0.00000000 0.04761905 0.50000000 1.0 0.00000000 0.03571429 0.50000000 1.0 0.00000000 0.02380952 0.50000000 1.0 0.00000000 0.01190476 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 -0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 -0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 -0.00000000 0.50000000 0.23684211 1.0 -0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 -0.00000000 0.50000000 0.36842105 1.0 -0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 -0.00000000 0.50000000 0.44736842 1.0 -0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47368421 1.0 0.50000000 -0.00000000 0.44736842 1.0 0.50000000 -0.00000000 0.42105263 1.0 0.50000000 -0.00000000 0.39473684 1.0 0.50000000 0.00000000 0.36842105 1.0 0.50000000 -0.00000000 0.34210526 1.0 0.50000000 -0.00000000 0.31578947 1.0 0.50000000 -0.00000000 0.28947368 1.0 0.50000000 0.00000000 0.26315789 1.0 0.50000000 -0.00000000 0.23684211 1.0 0.50000000 -0.00000000 0.21052632 1.0 0.50000000 -0.00000000 0.18421053 1.0 0.50000000 0.00000000 0.15789474 1.0 0.50000000 -0.00000000 0.13157895 1.0 0.50000000 -0.00000000 0.10526316 1.0 0.50000000 -0.00000000 0.07894737 1.0 0.50000000 0.00000000 0.05263158 1.0 0.50000000 -0.00000000 0.02631579 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0