! Pwscf input file created with ciftopw.py ! Compound: Rb2Te2Pt &control calculation = 'bands' prefix = 'Rb2Te2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1808766354725133 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8359740156526791 celldm(5) = -0.3303599936153292 celldm(6) = 0.1663340092680086 nat = 5 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 433.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 -0.00633685 0.00633685 0.00633685 1.0 -0.01267371 0.01267371 0.01267371 1.0 -0.01901056 0.01901056 0.01901056 1.0 -0.02534742 0.02534742 0.02534742 1.0 -0.03168427 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