! Pwscf input file created with pymatgen.py ! Compound: CuAgS &control calculation = 'bands' prefix = 'CuAgS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.3578504380683398 celldm(2) = 1.0000000000000002 celldm(3) = 2.0472302141727612 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4544059369988053 nat = 6 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-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 402 0.00000000 0.00000000 0.00000000 1.0 0.00636635 0.00636635 0.00000000 1.0 0.01273270 0.01273270 0.00000000 1.0 0.01909905 0.01909905 0.00000000 1.0 0.02546541 0.02546541 0.00000000 1.0 0.03183176 0.03183176 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