! Pwscf input file created with ciftopw.py ! Compound: KCu3Te2 &control calculation = 'bands' prefix = 'KCu3Te2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.0665511846673645 celldm(2) = 1.0000000000000000 celldm(3) = 1.0186950891083757 celldm(4) = 0.3602723233029249 celldm(5) = 0.3602723233029249 celldm(6) = 0.8724599942010720 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 297 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 0.09523810 0.00000000 1.0 0.11904762 0.11904762 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