! Pwscf input file created with pymatgen.py ! Compound: Rb2Te &control calculation = 'bands' prefix = 'Rb2Te' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7473296250884083 celldm(2) = 1.0000000000000002 celldm(3) = 1.2436607405243747 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4995149943343542 nat = 6 ntyp = 2 ecutwfc = 35.00000000 ecutrho = 259.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 ATOMIC_POSITIONS crystal K_POINTS crystal 318 0.00000000 0.00000000 0.00000000 1.0 0.00901192 0.00901192 0.00000000 1.0 0.01802385 0.01802385 0.00000000 1.0 0.02703577 0.02703577 0.00000000 1.0 0.03604769 0.03604769 0.00000000 1.0 0.04505961 0.04505961 0.00000000 1.0 0.05407154 0.05407154 0.00000000 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