! Pwscf input file created with ciftopw.py ! Compound: Ca3Ag8 &control calculation = 'bands' prefix = 'Ca3Ag8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.0545624912502483 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 22 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 158 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.01515152 0.01515152 1.0 0.03030303 -0.03030303 0.03030303 1.0 0.04545455 -0.04545455 0.04545455 1.0 0.06060606 -0.06060606 0.06060606 1.0 0.07575758 -0.07575758 0.07575758 1.0 0.09090909 -0.09090909 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