! Pwscf input file created with ciftopw.py ! Compound: Cs2Te2Pt &control calculation = 'bands' prefix = 'Cs2Te2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3662155336869031 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8619936589638025 celldm(5) = -0.2597705048490602 celldm(6) = 0.1217641638128628 nat = 5 ntyp = 3 ecutwfc = 80.00000000 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 -0.00623903 0.00623903 0.00623903 1.0 -0.01247807 0.01247807 0.01247807 1.0 -0.01871710 0.01871710 0.01871710 1.0 -0.02495614 0.02495614 0.02495614 1.0 -0.03119517 0.03119517 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