! Pwscf input file created with ciftopw.py ! Compound: Ta3GaAu &control calculation = 'bands' prefix = 'Ta3GaAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2923326066259992 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 424.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 178 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 0.00000000 0.08695652 0.00000000 1.0 0.00000000 0.10869565 0.00000000 1.0 0.00000000 0.13043478 0.00000000 1.0 0.00000000 0.15217391 0.00000000 1.0 0.00000000 0.17391304 0.00000000 1.0 0.00000000 0.19565217 0.00000000 1.0 0.00000000 0.21739130 0.00000000 1.0 0.00000000 0.23913043 0.00000000 1.0 0.00000000 0.26086957 0.00000000 1.0 0.00000000 0.28260870 0.00000000 1.0 0.00000000 0.30434783 0.00000000 1.0 0.00000000 0.32608696 0.00000000 1.0 0.00000000 0.34782609 0.00000000 1.0 0.00000000 0.36956522 0.00000000 1.0 0.00000000 0.39130435 0.00000000 1.0 0.00000000 0.41304348 0.00000000 1.0 0.00000000 0.43478261 0.00000000 1.0 0.00000000 0.45652174 0.00000000 1.0 0.00000000 0.47826087 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02173913 0.50000000 0.00000000 1.0 0.04347826 0.50000000 0.00000000 1.0 0.06521739 0.50000000 0.00000000 1.0 0.08695652 0.50000000 0.00000000 1.0 0.10869565 0.50000000 0.00000000 1.0 0.13043478 0.50000000 0.00000000 1.0 0.15217391 0.50000000 0.00000000 1.0 0.17391304 0.50000000 0.00000000 1.0 0.19565217 0.50000000 0.00000000 1.0 0.21739130 0.50000000 0.00000000 1.0 0.23913043 0.50000000 0.00000000 1.0 0.26086957 0.50000000 0.00000000 1.0 0.28260870 0.50000000 0.00000000 1.0 0.30434783 0.50000000 0.00000000 1.0 0.32608696 0.50000000 0.00000000 1.0 0.34782609 0.50000000 0.00000000 1.0 0.36956522 0.50000000 0.00000000 1.0 0.39130435 0.50000000 0.00000000 1.0 0.41304348 0.50000000 0.00000000 1.0 0.43478261 0.50000000 0.00000000 1.0 0.45652174 0.50000000 0.00000000 1.0 0.47826087 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48437500 0.48437500 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.45312500 0.45312500 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.42187500 0.42187500 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.39062500 0.39062500 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.35937500 0.35937500 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.32812500 0.32812500 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.29687500 0.29687500 0.00000000 1.0 0.28125000 0.28125000 0.00000000 1.0 0.26562500 0.26562500 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.23437500 0.23437500 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.20312500 0.20312500 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.17187500 0.17187500 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.14062500 0.14062500 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.10937500 0.10937500 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.07812500 0.07812500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 0.01282051 1.0 0.02564103 0.02564103 0.02564103 1.0 0.03846154 0.03846154 0.03846154 1.0 0.05128205 0.05128205 0.05128205 1.0 0.06410256 0.06410256 0.06410256 1.0 0.07692308 0.07692308 0.07692308 1.0 0.08974359 0.08974359 0.08974359 1.0 0.10256410 0.10256410 0.10256410 1.0 0.11538462 0.11538462 0.11538462 1.0 0.12820513 0.12820513 0.12820513 1.0 0.14102564 0.14102564 0.14102564 1.0 0.15384615 0.15384615 0.15384615 1.0 0.16666667 0.16666667 0.16666667 1.0 0.17948718 0.17948718 0.17948718 1.0 0.19230769 0.19230769 0.19230769 1.0 0.20512821 0.20512821 0.20512821 1.0 0.21794872 0.21794872 0.21794872 1.0 0.23076923 0.23076923 0.23076923 1.0 0.24358974 0.24358974 0.24358974 1.0 0.25641026 0.25641026 0.25641026 1.0 0.26923077 0.26923077 0.26923077 1.0 0.28205128 0.28205128 0.28205128 1.0 0.29487179 0.29487179 0.29487179 1.0 0.30769231 0.30769231 0.30769231 1.0 0.32051282 0.32051282 0.32051282 1.0 0.33333333 0.33333333 0.33333333 1.0 0.34615385 0.34615385 0.34615385 1.0 0.35897436 0.35897436 0.35897436 1.0 0.37179487 0.37179487 0.37179487 1.0 0.38461538 0.38461538 0.38461538 1.0 0.39743590 0.39743590 0.39743590 1.0 0.41025641 0.41025641 0.41025641 1.0 0.42307692 0.42307692 0.42307692 1.0 0.43589744 0.43589744 0.43589744 1.0 0.44871795 0.44871795 0.44871795 1.0 0.46153846 0.46153846 0.46153846 1.0 0.47435897 0.47435897 0.47435897 1.0 0.48717949 0.48717949 0.48717949 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48437500 0.50000000 0.48437500 1.0 0.46875000 0.50000000 0.46875000 1.0 0.45312500 0.50000000 0.45312500 1.0 0.43750000 0.50000000 0.43750000 1.0 0.42187500 0.50000000 0.42187500 1.0 0.40625000 0.50000000 0.40625000 1.0 0.39062500 0.50000000 0.39062500 1.0 0.37500000 0.50000000 0.37500000 1.0 0.35937500 0.50000000 0.35937500 1.0 0.34375000 0.50000000 0.34375000 1.0 0.32812500 0.50000000 0.32812500 1.0 0.31250000 0.50000000 0.31250000 1.0 0.29687500 0.50000000 0.29687500 1.0 0.28125000 0.50000000 0.28125000 1.0 0.26562500 0.50000000 0.26562500 1.0 0.25000000 0.50000000 0.25000000 1.0 0.23437500 0.50000000 0.23437500 1.0 0.21875000 0.50000000 0.21875000 1.0 0.20312500 0.50000000 0.20312500 1.0 0.18750000 0.50000000 0.18750000 1.0 0.17187500 0.50000000 0.17187500 1.0 0.15625000 0.50000000 0.15625000 1.0 0.14062500 0.50000000 0.14062500 1.0 0.12500000 0.50000000 0.12500000 1.0 0.10937500 0.50000000 0.10937500 1.0 0.09375000 0.50000000 0.09375000 1.0 0.07812500 0.50000000 0.07812500 1.0 0.06250000 0.50000000 0.06250000 1.0 0.04687500 0.50000000 0.04687500 1.0 0.03125000 0.50000000 0.03125000 1.0 0.01562500 0.50000000 0.01562500 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02173913 1.0 0.50000000 0.50000000 0.04347826 1.0 0.50000000 0.50000000 0.06521739 1.0 0.50000000 0.50000000 0.08695652 1.0 0.50000000 0.50000000 0.10869565 1.0 0.50000000 0.50000000 0.13043478 1.0 0.50000000 0.50000000 0.15217391 1.0 0.50000000 0.50000000 0.17391304 1.0 0.50000000 0.50000000 0.19565217 1.0 0.50000000 0.50000000 0.21739130 1.0 0.50000000 0.50000000 0.23913043 1.0 0.50000000 0.50000000 0.26086957 1.0 0.50000000 0.50000000 0.28260870 1.0 0.50000000 0.50000000 0.30434783 1.0 0.50000000 0.50000000 0.32608696 1.0 0.50000000 0.50000000 0.34782609 1.0 0.50000000 0.50000000 0.36956522 1.0 0.50000000 0.50000000 0.39130435 1.0 0.50000000 0.50000000 0.41304348 1.0 0.50000000 0.50000000 0.43478261 1.0 0.50000000 0.50000000 0.45652174 1.0 0.50000000 0.50000000 0.47826087 1.0 0.50000000 0.50000000 0.50000000 1.0