! Pwscf input file created with ciftopw.py ! Compound: Rb2MnTe2 &control calculation = 'bands' prefix = 'Rb2MnTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9033044189592516 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6941390368218696 celldm(5) = -0.6326539479732699 celldm(6) = 0.3267929847951395 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF 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 244 0.00000000 0.00000000 0.00000000 1.0 -0.01098684 0.01098684 0.01098684 1.0 -0.02197369 0.02197369 0.02197369 1.0 -0.03296053 0.03296053 0.03296053 1.0 -0.04394738 0.04394738 0.04394738 1.0 -0.05493422 0.05493422 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