! Pwscf input file created with ciftopw.py ! Compound: ZnSi(CuTe2)2 &control calculation = 'bands' prefix = 'ZnSixCuTe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7086165474540280 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6611402260071089 celldm(5) = -0.6611402260071089 celldm(6) = 0.3222804520142177 nat = 8 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 276.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-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 261 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01315789 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.03947368 1.0 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