! Pwscf input file created with ciftopw.py ! Compound: ScAgSn &control calculation = 'bands' prefix = 'ScAgSn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6951005728504853 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6365634016931273 celldm(5) = -0.4514981056459808 celldm(6) = 0.0880615073391087 nat = 18 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.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 243 0.00000000 0.00000000 0.00000000 1.0 -0.01111685 0.01111685 0.01111685 1.0 -0.02223370 0.02223370 0.02223370 1.0 -0.03335055 0.03335055 0.03335055 1.0 -0.04446740 0.04446740 0.04446740 1.0 -0.05558425 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