! Pwscf input file created with pymatgen.py ! Compound: TeO2 &control calculation = 'bands' prefix = 'TeO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9988173590074041 celldm(2) = 1.0000000000000002 celldm(3) = 0.6108316791031284 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8377603872635296 nat = 6 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.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 514 0.00000000 0.00000000 0.00000000 1.0 0.00477316 0.00477316 0.00000000 1.0 0.00954633 0.00954633 0.00000000 1.0 0.01431949 0.01431949 0.00000000 1.0 0.01909265 0.01909265 0.00000000 1.0 0.02386581 0.02386581 0.00000000 1.0 0.02863898 0.02863898 0.00000000 1.0 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