! Pwscf input file created with ciftopw.py ! Compound: Ag2Te2O7 &control calculation = 'bands' prefix = 'Ag2Te2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8049343347023044 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5053593858134602 celldm(5) = -0.4585402954569107 celldm(6) = -0.0361003187296290 nat = 22 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.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 268 0.00000000 0.00000000 0.00000000 1.0 -0.01146338 0.01146338 0.01146338 1.0 -0.02292676 0.02292676 0.02292676 1.0 -0.03439014 0.03439014 0.03439014 1.0 -0.04585352 0.04585352 0.04585352 1.0 -0.05731690 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