! Pwscf input file created with ciftopw.py ! Compound: Ge3(Te3As)2 &control calculation = 'bands' prefix = 'Ge3xTe3Asx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 39.0533582563101263 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9803010890364839 celldm(5) = 0.9803010890364839 celldm(6) = 0.9803010890364842 nat = 11 ntyp = 3 ecutwfc = 32.00000000 ecutrho = 152.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.00000000 0.00000000 1.0 0.02222222 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 0.00000000 0.00000000 1.0 0.05555556 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