! Pwscf input file created with ciftopw.py ! Compound: Zr3(Si3Cu2)2 &control calculation = 'bands' prefix = 'Zr3xSi3Cu2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 27.1095048233660734 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9660347014329473 celldm(5) = -0.9660347014329473 celldm(6) = 0.9320694028658947 nat = 13 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 237.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00833333 1.0 -0.00000000 0.00000000 0.01666667 1.0 -0.00000000 0.00000000 0.02500000 1.0 -0.00000000 0.00000000 0.03333333 1.0 -0.00000000 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