! Pwscf input file created with ciftopw.py ! Compound: YTe3 &control calculation = 'bands' prefix = 'YTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.4253189790673879 celldm(2) = 1.0000000000000000 celldm(3) = 0.3329123741489610 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9445846755692512 nat = 8 ntyp = 2 ecutwfc = 39.00000000 ecutrho = 258.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.00676643 0.00676643 0.00000000 1.0 0.01353286 0.01353286 0.00000000 1.0 0.02029929 0.02029929 0.00000000 1.0 0.02706572 0.02706572 0.00000000 1.0 0.03383215 0.03383215 0.00000000 1.0 0.04059858 0.04059858 0.00000000 1.0 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