! Pwscf input file created with ciftopw.py ! Compound: Ca2Ag7 &control calculation = 'bands' prefix = 'Ca2Ag7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3662622454007654 celldm(2) = 1.0000000000000002 celldm(3) = 2.5665424594998196 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4927715802048946 nat = 18 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 284 0.00000000 0.00000000 0.00000000 1.0 0.00858840 0.00858840 0.00000000 1.0 0.01717679 0.01717679 0.00000000 1.0 0.02576519 0.02576519 0.00000000 1.0 0.03435358 0.03435358 0.00000000 1.0 0.04294198 0.04294198 0.00000000 1.0 0.05153037 0.05153037 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