! Pwscf input file created with ciftopw.py ! Compound: CuTe2Br &control calculation = 'bands' prefix = 'CuTe2Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3125696737919998 celldm(2) = 1.6933847402597404 celldm(3) = 2.5083219136466197 celldm(4) = 0.4455130853874710 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 203 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02565834 0.51693233 1.0 0.00000000 0.05131668 0.53386465 1.0 0.00000000 0.07697502 0.55079698 1.0 0.00000000 0.10263335 0.56772930 1.0 0.00000000 0.12829169 0.58466163 1.0 0.00000000 0.15395003 0.60159396 1.0 0.00000000 0.17960837 0.61852628 1.0 0.00000000 0.20526671 0.63545861 1.0 0.00000000 0.23092505 0.65239094 1.0 0.00000000 0.25658339 0.66932326 1.0 0.00000000 0.28224172 0.68625559 1.0 0.00000000 0.30790006 0.70318791 1.0 0.00000000 0.33355840 0.72012024 1.0 0.00000000 0.35921674 0.73705257 1.0 0.00000000 0.38487508 0.75398489 1.0 0.00000000 0.41053342 0.77091722 1.0 0.00000000 0.43619175 0.78784954 1.0 0.00000000 0.43619175 0.78784954 1.0 0.00000000 0.44257258 0.75906459 1.0 0.00000000 0.44895340 0.73027964 1.0 0.00000000 0.45533423 0.70149468 1.0 0.00000000 0.46171505 0.67270973 1.0 0.00000000 0.46809588 0.64392477 1.0 0.00000000 0.47447670 0.61513982 1.0 0.00000000 0.48085753 0.58635486 1.0 0.00000000 0.48723835 0.55756991 1.0 0.00000000 0.49361918 0.52878495 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01562500 0.50000000 0.50000000 1.0 0.03125000 0.50000000 0.50000000 1.0 0.04687500 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.07812500 0.50000000 0.50000000 1.0 0.09375000 0.50000000 0.50000000 1.0 0.10937500 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.14062500 0.50000000 0.50000000 1.0 0.15625000 0.50000000 0.50000000 1.0 0.17187500 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.20312500 0.50000000 0.50000000 1.0 0.21875000 0.50000000 0.50000000 1.0 0.23437500 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26562500 0.50000000 0.50000000 1.0 0.28125000 0.50000000 0.50000000 1.0 0.29687500 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.32812500 0.50000000 0.50000000 1.0 0.34375000 0.50000000 0.50000000 1.0 0.35937500 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.39062500 0.50000000 0.50000000 1.0 0.40625000 0.50000000 0.50000000 1.0 0.42187500 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.45312500 0.50000000 0.50000000 1.0 0.46875000 0.50000000 0.50000000 1.0 0.48437500 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50638082 0.47121505 1.0 0.50000000 0.51276165 0.44243009 1.0 0.50000000 0.51914247 0.41364514 1.0 0.50000000 0.52552330 0.38486018 1.0 0.50000000 0.53190412 0.35607523 1.0 0.50000000 0.53828495 0.32729027 1.0 0.50000000 0.54466577 0.29850532 1.0 0.50000000 0.55104660 0.26972036 1.0 0.50000000 0.55742742 0.24093541 1.0 0.50000000 0.56380825 0.21215046 1.0 0.50000000 0.56380825 0.21215046 1.0 0.50000000 0.55317354 0.17679205 1.0 0.50000000 0.54253883 0.14143364 1.0 0.50000000 0.53190412 0.10607523 1.0 0.50000000 0.52126942 0.07071682 1.0 0.50000000 0.51063471 0.03535841 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48437500 0.50000000 0.00000000 1.0 0.46875000 0.50000000 0.00000000 1.0 0.45312500 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42187500 0.50000000 0.00000000 1.0 0.40625000 0.50000000 0.00000000 1.0 0.39062500 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35937500 0.50000000 0.00000000 1.0 0.34375000 0.50000000 0.00000000 1.0 0.32812500 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.29687500 0.50000000 0.00000000 1.0 0.28125000 0.50000000 0.00000000 1.0 0.26562500 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23437500 0.50000000 0.00000000 1.0 0.21875000 0.50000000 0.00000000 1.0 0.20312500 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17187500 0.50000000 0.00000000 1.0 0.15625000 0.50000000 0.00000000 1.0 0.14062500 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10937500 0.50000000 0.00000000 1.0 0.09375000 0.50000000 0.00000000 1.0 0.07812500 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.04687500 0.50000000 0.00000000 1.0 0.03125000 0.50000000 0.00000000 1.0 0.01562500 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.51063471 0.03535841 1.0 0.00000000 0.52126942 0.07071682 1.0 0.00000000 0.53190412 0.10607523 1.0 0.00000000 0.54253883 0.14143364 1.0 0.00000000 0.55317354 0.17679205 1.0 0.00000000 0.56380825 0.21215046 1.0 0.50000000 0.43619175 0.78784954 1.0 0.50000000 0.41053342 0.77091722 1.0 0.50000000 0.38487508 0.75398489 1.0 0.50000000 0.35921674 0.73705257 1.0 0.50000000 0.33355840 0.72012024 1.0 0.50000000 0.30790006 0.70318791 1.0 0.50000000 0.28224172 0.68625559 1.0 0.50000000 0.25658339 0.66932326 1.0 0.50000000 0.23092505 0.65239094 1.0 0.50000000 0.20526671 0.63545861 1.0 0.50000000 0.17960837 0.61852628 1.0 0.50000000 0.15395003 0.60159396 1.0 0.50000000 0.12829169 0.58466163 1.0 0.50000000 0.10263335 0.56772930 1.0 0.50000000 0.07697502 0.55079698 1.0 0.50000000 0.05131668 0.53386465 1.0 0.50000000 0.02565834 0.51693233 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46666667 1.0 0.50000000 0.00000000 0.43333333 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.36666667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.26666667 1.0 0.50000000 0.00000000 0.23333333 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13333333 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.06666667 1.0 0.50000000 0.00000000 0.03333333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.00000000 0.50000000 1.0 0.03125000 0.00000000 0.50000000 1.0 0.04687500 0.00000000 0.50000000 1.0 0.06250000 0.00000000 0.50000000 1.0 0.07812500 0.00000000 0.50000000 1.0 0.09375000 0.00000000 0.50000000 1.0 0.10937500 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14062500 0.00000000 0.50000000 1.0 0.15625000 0.00000000 0.50000000 1.0 0.17187500 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.20312500 0.00000000 0.50000000 1.0 0.21875000 0.00000000 0.50000000 1.0 0.23437500 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26562500 0.00000000 0.50000000 1.0 0.28125000 0.00000000 0.50000000 1.0 0.29687500 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.32812500 0.00000000 0.50000000 1.0 0.34375000 0.00000000 0.50000000 1.0 0.35937500 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39062500 0.00000000 0.50000000 1.0 0.40625000 0.00000000 0.50000000 1.0 0.42187500 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45312500 0.00000000 0.50000000 1.0 0.46875000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0