! Pwscf input file created with ciftopw.py ! Compound: Ga2Te3 &control calculation = 'bands' prefix = 'Ga2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.2195762204232530 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9042772362708230 celldm(5) = 0.9042772362708230 celldm(6) = 0.9042772362708230 nat = 5 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 240.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01086957 -0.00000000 -0.00000000 1.0 0.02173913 -0.00000000 -0.00000000 1.0 0.03260870 0.00000000 -0.00000000 1.0 0.04347826 -0.00000000 -0.00000000 1.0 0.05434783 -0.00000000 0.00000000 1.0 0.06521739 0.00000000 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