! Pwscf input file created with pymatgen.py ! Compound: Ag3SI &control calculation = 'bands' prefix = 'Ag3SI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1978255117399197 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 5 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 216.00000000 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 I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 359 0.00000000 0.00000000 0.00000000 1.0 0.00892857 -0.00892857 0.00892857 1.0 0.01785714 -0.01785714 0.01785714 1.0 0.02678571 -0.02678571 0.02678571 1.0 0.03571429 -0.03571429 0.03571429 1.0 0.04464286 -0.04464286 0.04464286 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