! Pwscf input file created with ciftopw.py ! Compound: Te &control calculation = 'bands' prefix = 'Te' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1705643839453543 celldm(2) = 1.0000000000000000 celldm(3) = 0.8159116211587449 celldm(4) = 0.0287451542023606 celldm(5) = 0.0287451542023606 celldm(6) = 0.5225016101513991 nat = 3 ntyp = 1 ecutwfc = 32.00000000 ecutrho = 152.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.03947368 0.03947368 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.06578947 0.06578947 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.09210526 0.09210526 0.00000000 1.0 0.10526316 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