! Pwscf input file created with ciftopw.py ! Compound: Y4Ga12Pd &control calculation = 'bands' prefix = 'Y4Ga12Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0710630274994539 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 17 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 178 0.00000000 0.00000000 0.00000000 1.0 0.01351351 -0.01351351 0.01351351 1.0 0.02702703 -0.02702703 0.02702703 1.0 0.04054054 -0.04054054 0.04054054 1.0 0.05405405 -0.05405405 0.05405405 1.0 0.06756757 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1.0 0.11538462 -0.11538462 0.50000000 1.0 0.09615385 -0.09615385 0.50000000 1.0 0.07692308 -0.07692308 0.50000000 1.0 0.05769231 -0.05769231 0.50000000 1.0 0.03846154 -0.03846154 0.50000000 1.0 0.01923077 -0.01923077 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.46153846 1.0 -0.00000000 0.00000000 0.44230769 1.0 0.00000000 -0.00000000 0.42307692 1.0 0.00000000 -0.00000000 0.40384615 1.0 0.00000000 -0.00000000 0.38461538 1.0 0.00000000 -0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 -0.00000000 0.30769231 1.0 -0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.17307692 1.0 0.00000000 -0.00000000 0.15384615 1.0 0.00000000 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0.35156250 -0.05468750 0.35156250 1.0 0.35937500 -0.07812500 0.35937500 1.0 0.36718750 -0.10156250 0.36718750 1.0 0.37500000 -0.12500000 0.37500000 1.0 0.38281250 -0.14843750 0.38281250 1.0 0.39062500 -0.17187500 0.39062500 1.0 0.39843750 -0.19531250 0.39843750 1.0 0.40625000 -0.21875000 0.40625000 1.0 0.41406250 -0.24218750 0.41406250 1.0 0.42187500 -0.26562500 0.42187500 1.0 0.42968750 -0.28906250 0.42968750 1.0 0.43750000 -0.31250000 0.43750000 1.0 0.44531250 -0.33593750 0.44531250 1.0 0.45312500 -0.35937500 0.45312500 1.0 0.46093750 -0.38281250 0.46093750 1.0 0.46875000 -0.40625000 0.46875000 1.0 0.47656250 -0.42968750 0.47656250 1.0 0.48437500 -0.45312500 0.48437500 1.0 0.49218750 -0.47656250 0.49218750 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.23684211 0.26315789 1.0 0.22368421 0.22368421 0.27631579 1.0 0.21052632 0.21052632 0.28947368 1.0 0.19736842 0.19736842 0.30263158 1.0 0.18421053 0.18421053 0.31578947 1.0 0.17105263 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