! Pwscf input file created with ciftopw.py ! Compound: TeI &control calculation = 'bands' prefix = 'TeI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1083592820549999 celldm(2) = 1.0032520325203254 celldm(3) = 1.2447779862414008 celldm(4) = -0.0013962629479139 celldm(5) = -0.2258012668691039 celldm(6) = -0.2481827041409242 nat = 16 ntyp = 2 ecutwfc = 37.00000000 ecutrho = 155.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 176 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47619048 0.00000000 1.0 0.00000000 -0.45238095 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 0.00000000 -0.40476190 -0.00000000 1.0 0.00000000 -0.38095238 0.00000000 1.0 0.00000000 -0.35714286 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