! Pwscf input file created with ciftopw.py ! Compound: Ca3Pd2 &control calculation = 'bands' prefix = 'Ca3Pd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4375170406924447 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.3155203655440907 celldm(5) = 0.3155203655440907 celldm(6) = 0.3155203655440909 nat = 15 ntyp = 2 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 178 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.10869565 0.00000000 0.00000000 1.0 0.13043478 0.00000000 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1.0 0.58184307 0.58184307 0.25939078 1.0 0.58928335 0.58928335 0.28297176 1.0 0.59672363 0.59672363 0.30655274 1.0 0.59672363 0.59672363 0.30655274 1.0 0.58866333 0.58866333 0.32267334 1.0 0.58060303 0.58060303 0.33879395 1.0 0.57254272 0.57254272 0.35491455 1.0 0.56448242 0.56448242 0.37103516 1.0 0.55642212 0.55642212 0.38715576 1.0 0.54836182 0.54836182 0.40327637 1.0 0.54030151 0.54030151 0.41939697 1.0 0.53224121 0.53224121 0.43551758 1.0 0.52418091 0.52418091 0.45163818 1.0 0.51612061 0.51612061 0.46775879 1.0 0.50806030 0.50806030 0.48387939 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50921177 0.01920364 0.01920364 1.0 0.51842355 0.03840727 0.03840727 1.0 0.52763532 0.05761091 0.05761091 1.0 0.53684710 0.07681455 0.07681455 1.0 0.54605887 0.09601818 0.09601818 1.0 0.55527065 0.11522182 0.11522182 1.0 0.56448242 0.13442546 0.13442546 1.0 0.57369420 0.15362909 0.15362909 1.0 0.58290597 0.17283273 0.17283273 1.0 0.59211774 0.19203637 0.19203637 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