! Pwscf input file created with ciftopw.py ! Compound: CsCu2Br3 &control calculation = 'bands' prefix = 'CsCu2Br3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9368867998461461 celldm(2) = 1.0000000000000002 celldm(3) = 0.7354527194132476 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2201877756318810 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.01517678 0.01517678 0.00000000 1.0 0.03035356 0.03035356 0.00000000 1.0 0.04553033 0.04553033 0.00000000 1.0 0.06070711 0.06070711 0.00000000 1.0 0.07588389 0.07588389 0.00000000 1.0 0.09106067 0.09106067 0.00000000 1.0 0.10623744 0.10623744 0.00000000 1.0 0.12141422 0.12141422 0.00000000 1.0 0.13659100 0.13659100 0.00000000 1.0 0.15176778 0.15176778 0.00000000 1.0 0.16694455 0.16694455 0.00000000 1.0 0.18212133 0.18212133 0.00000000 1.0 0.19729811 0.19729811 0.00000000 1.0 0.21247489 0.21247489 0.00000000 1.0 0.22765166 0.22765166 0.00000000 1.0 0.24282844 0.24282844 0.00000000 1.0 0.25800522 0.25800522 0.00000000 1.0 0.27318200 0.27318200 0.00000000 1.0 0.28835877 0.28835877 0.00000000 1.0 0.30353555 0.30353555 0.00000000 1.0 0.31871233 0.31871233 0.00000000 1.0 0.33388911 0.33388911 0.00000000 1.0 0.34906589 0.34906589 0.00000000 1.0 0.36424266 0.36424266 0.00000000 1.0 0.37941944 0.37941944 0.00000000 1.0 0.39459622 0.39459622 0.00000000 1.0 0.40977300 0.40977300 0.00000000 1.0 0.40977300 0.40977300 0.00000000 1.0 0.38566870 0.41508047 0.00000000 1.0 0.36156441 0.42038794 0.00000000 1.0 0.33746011 0.42569541 0.00000000 1.0 0.31335582 0.43100288 0.00000000 1.0 0.28925153 0.43631035 0.00000000 1.0 0.26514723 0.44161782 0.00000000 1.0 0.24104294 0.44692529 0.00000000 1.0 0.21693864 0.45223276 0.00000000 1.0 0.19283435 0.45754023 0.00000000 1.0 0.16873006 0.46284770 0.00000000 1.0 0.14462576 0.46815517 0.00000000 1.0 0.12052147 0.47346265 0.00000000 1.0 0.09641718 0.47877012 0.00000000 1.0 0.07231288 0.48407759 0.00000000 1.0 0.04820859 0.48938506 0.00000000 1.0 0.02410429 0.49469253 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01785714 1.0 -0.00000000 0.50000000 0.03571429 1.0 -0.00000000 0.50000000 0.05357143 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.08928571 1.0 -0.00000000 0.50000000 0.10714286 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.16071429 1.0 -0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.19642857 1.0 -0.00000000 0.50000000 0.21428571 1.0 -0.00000000 0.50000000 0.23214286 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.26785714 1.0 -0.00000000 0.50000000 0.28571429 1.0 -0.00000000 0.50000000 0.30357143 1.0 -0.00000000 0.50000000 0.32142857 1.0 -0.00000000 0.50000000 0.33928571 1.0 -0.00000000 0.50000000 0.35714286 1.0 -0.00000000 0.50000000 0.37500000 1.0 -0.00000000 0.50000000 0.39285714 1.0 -0.00000000 0.50000000 0.41071429 1.0 -0.00000000 0.50000000 0.42857143 1.0 -0.00000000 0.50000000 0.44642857 1.0 -0.00000000 0.50000000 0.46428571 1.0 -0.00000000 0.50000000 0.48214286 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02410429 0.49469253 0.50000000 1.0 0.04820859 0.48938506 0.50000000 1.0 0.07231288 0.48407759 0.50000000 1.0 0.09641718 0.47877012 0.50000000 1.0 0.12052147 0.47346265 0.50000000 1.0 0.14462576 0.46815517 0.50000000 1.0 0.16873006 0.46284770 0.50000000 1.0 0.19283435 0.45754023 0.50000000 1.0 0.21693864 0.45223276 0.50000000 1.0 0.24104294 0.44692529 0.50000000 1.0 0.26514723 0.44161782 0.50000000 1.0 0.28925153 0.43631035 0.50000000 1.0 0.31335582 0.43100288 0.50000000 1.0 0.33746011 0.42569541 0.50000000 1.0 0.36156441 0.42038794 0.50000000 1.0 0.38566870 0.41508047 0.50000000 1.0 0.40977300 0.40977300 0.50000000 1.0 0.40977300 0.40977300 0.50000000 1.0 0.39459622 0.39459622 0.50000000 1.0 0.37941944 0.37941944 0.50000000 1.0 0.36424266 0.36424266 0.50000000 1.0 0.34906589 0.34906589 0.50000000 1.0 0.33388911 0.33388911 0.50000000 1.0 0.31871233 0.31871233 0.50000000 1.0 0.30353555 0.30353555 0.50000000 1.0 0.28835877 0.28835877 0.50000000 1.0 0.27318200 0.27318200 0.50000000 1.0 0.25800522 0.25800522 0.50000000 1.0 0.24282844 0.24282844 0.50000000 1.0 0.22765166 0.22765166 0.50000000 1.0 0.21247489 0.21247489 0.50000000 1.0 0.19729811 0.19729811 0.50000000 1.0 0.18212133 0.18212133 0.50000000 1.0 0.16694455 0.16694455 0.50000000 1.0 0.15176778 0.15176778 0.50000000 1.0 0.13659100 0.13659100 0.50000000 1.0 0.12141422 0.12141422 0.50000000 1.0 0.10623744 0.10623744 0.50000000 1.0 0.09106067 0.09106067 0.50000000 1.0 0.07588389 0.07588389 0.50000000 1.0 0.06070711 0.06070711 0.50000000 1.0 0.04553033 0.04553033 0.50000000 1.0 0.03035356 0.03035356 0.50000000 1.0 0.01517678 0.01517678 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48214286 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 -0.00000000 0.41071429 1.0 0.00000000 -0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.33928571 1.0 0.00000000 -0.00000000 0.32142857 1.0 0.00000000 -0.00000000 0.30357143 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23214286 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 -0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 -0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 -0.00000000 0.05357143 1.0 0.00000000 -0.00000000 0.03571429 1.0 -0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01923077 0.01923077 0.00000000 1.0 -0.03846154 0.03846154 0.00000000 1.0 -0.05769231 0.05769231 0.00000000 1.0 -0.07692308 0.07692308 0.00000000 1.0 -0.09615385 0.09615385 0.00000000 1.0 -0.11538462 0.11538462 0.00000000 1.0 -0.13461538 0.13461538 0.00000000 1.0 -0.15384615 0.15384615 0.00000000 1.0 -0.17307692 0.17307692 0.00000000 1.0 -0.19230769 0.19230769 0.00000000 1.0 -0.21153846 0.21153846 0.00000000 1.0 -0.23076923 0.23076923 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26923077 0.26923077 0.00000000 1.0 -0.28846154 0.28846154 0.00000000 1.0 -0.30769231 0.30769231 0.00000000 1.0 -0.32692308 0.32692308 0.00000000 1.0 -0.34615385 0.34615385 0.00000000 1.0 -0.36538462 0.36538462 0.00000000 1.0 -0.38461538 0.38461538 0.00000000 1.0 -0.40384615 0.40384615 0.00000000 1.0 -0.42307692 0.42307692 0.00000000 1.0 -0.44230769 0.44230769 0.00000000 1.0 -0.46153846 0.46153846 0.00000000 1.0 -0.48076923 0.48076923 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48496217 0.51503783 0.00000000 1.0 -0.46992433 0.53007567 0.00000000 1.0 -0.45488650 0.54511350 0.00000000 1.0 -0.43984866 0.56015134 0.00000000 1.0 -0.42481083 0.57518917 0.00000000 1.0 -0.40977300 0.59022700 0.00000000 1.0 -0.40977300 0.59022700 0.00000000 1.0 -0.40977300 0.59022700 0.01785714 1.0 -0.40977300 0.59022700 0.03571429 1.0 -0.40977300 0.59022700 0.05357143 1.0 -0.40977300 0.59022700 0.07142857 1.0 -0.40977300 0.59022700 0.08928571 1.0 -0.40977300 0.59022700 0.10714286 1.0 -0.40977300 0.59022700 0.12500000 1.0 -0.40977300 0.59022700 0.14285714 1.0 -0.40977300 0.59022700 0.16071429 1.0 -0.40977300 0.59022700 0.17857143 1.0 -0.40977300 0.59022700 0.19642857 1.0 -0.40977300 0.59022700 0.21428571 1.0 -0.40977300 0.59022700 0.23214286 1.0 -0.40977300 0.59022700 0.25000000 1.0 -0.40977300 0.59022700 0.26785714 1.0 -0.40977300 0.59022700 0.28571429 1.0 -0.40977300 0.59022700 0.30357143 1.0 -0.40977300 0.59022700 0.32142857 1.0 -0.40977300 0.59022700 0.33928571 1.0 -0.40977300 0.59022700 0.35714286 1.0 -0.40977300 0.59022700 0.37500000 1.0 -0.40977300 0.59022700 0.39285714 1.0 -0.40977300 0.59022700 0.41071429 1.0 -0.40977300 0.59022700 0.42857143 1.0 -0.40977300 0.59022700 0.44642857 1.0 -0.40977300 0.59022700 0.46428571 1.0 -0.40977300 0.59022700 0.48214286 1.0 -0.40977300 0.59022700 0.50000000 1.0 -0.40977300 0.59022700 0.50000000 1.0 -0.42481083 0.57518917 0.50000000 1.0 -0.43984866 0.56015134 0.50000000 1.0 -0.45488650 0.54511350 0.50000000 1.0 -0.46992433 0.53007567 0.50000000 1.0 -0.48496217 0.51503783 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48214286 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.44642857 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.41071429 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.33928571 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.30357143 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.26785714 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23214286 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.19642857 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.16071429 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.08928571 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.05357143 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.01785714 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01923077 0.01923077 0.50000000 1.0 -0.03846154 0.03846154 0.50000000 1.0 -0.05769231 0.05769231 0.50000000 1.0 -0.07692308 0.07692308 0.50000000 1.0 -0.09615385 0.09615385 0.50000000 1.0 -0.11538462 0.11538462 0.50000000 1.0 -0.13461538 0.13461538 0.50000000 1.0 -0.15384615 0.15384615 0.50000000 1.0 -0.17307692 0.17307692 0.50000000 1.0 -0.19230769 0.19230769 0.50000000 1.0 -0.21153846 0.21153846 0.50000000 1.0 -0.23076923 0.23076923 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26923077 0.26923077 0.50000000 1.0 -0.28846154 0.28846154 0.50000000 1.0 -0.30769231 0.30769231 0.50000000 1.0 -0.32692308 0.32692308 0.50000000 1.0 -0.34615385 0.34615385 0.50000000 1.0 -0.36538462 0.36538462 0.50000000 1.0 -0.38461538 0.38461538 0.50000000 1.0 -0.40384615 0.40384615 0.50000000 1.0 -0.42307692 0.42307692 0.50000000 1.0 -0.44230769 0.44230769 0.50000000 1.0 -0.46153846 0.46153846 0.50000000 1.0 -0.48076923 0.48076923 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0