! Pwscf input file created with ciftopw.py ! Compound: FeTe2 &control calculation = 'bands' prefix = 'FeTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.2735553316610000 celldm(2) = 1.3873733437256430 celldm(3) = 1.6263964666147050 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.01219512 -0.00000000 0.00000000 1.0 0.02439024 -0.00000000 0.00000000 1.0 0.03658537 -0.00000000 0.00000000 1.0 0.04878049 -0.00000000 0.00000000 1.0 0.06097561 -0.00000000 0.00000000 1.0 0.07317073 -0.00000000 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