! Pwscf input file created with ciftopw.py ! Compound: Hf3Co2Si3 &control calculation = 'bands' prefix = 'Hf3Co2Si3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7534623003776222 celldm(2) = 1.0000000000000002 celldm(3) = 2.5243589560732445 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7251049110116214 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.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 0.00603828 0.00603828 0.00000000 1.0 0.01207656 0.01207656 0.00000000 1.0 0.01811484 0.01811484 0.00000000 1.0 0.02415312 0.02415312 0.00000000 1.0 0.03019140 0.03019140 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