! Pwscf input file created with ciftopw.py ! Compound: TeF4 &control calculation = 'bands' prefix = 'TeF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8530313066460007 celldm(2) = 1.2080935941695434 celldm(3) = 1.8055235903337168 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.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 304 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 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