! Pwscf input file created with ciftopw.py ! Compound: BaAg2GeSe4 &control calculation = 'bands' prefix = 'BaAg2GeSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3440679115188452 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4162668204653402 celldm(5) = -0.3818652493527865 celldm(6) = -0.2018679301818735 nat = 8 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 193.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-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 293 0.00000000 0.00000000 0.00000000 1.0 -0.01109855 0.01109855 0.01109855 1.0 -0.02219710 0.02219710 0.02219710 1.0 -0.03329566 0.03329566 0.03329566 1.0 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