! Pwscf input file created with ciftopw.py ! Compound: Zr(GaFe)6 &control calculation = 'bands' prefix = 'ZrxGaFex6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2912642732814721 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7053559365975913 celldm(5) = -0.1630822020219210 celldm(6) = -0.1315618613804874 nat = 13 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 240.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 -0.00778651 0.00778651 0.00778651 1.0 -0.01557303 0.01557303 0.01557303 1.0 -0.02335954 0.02335954 0.02335954 1.0 -0.03114606 0.03114606 0.03114606 1.0 -0.03893257 0.03893257 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