! Pwscf input file created with ciftopw.py ! Compound: CdTe &control calculation = 'bands' prefix = 'CdTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7097536998175036 celldm(2) = 1.0000000000000002 celldm(3) = 1.2951531935595246 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0670362835622728 nat = 4 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.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 426 0.00000000 0.00000000 0.00000000 1.0 0.00884128 0.00884128 0.00000000 1.0 0.01768255 0.01768255 0.00000000 1.0 0.02652383 0.02652383 0.00000000 1.0 0.03536510 0.03536510 0.00000000 1.0 0.04420638 0.04420638 0.00000000 1.0 0.05304766 0.05304766 0.00000000 1.0 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