! Pwscf input file created with ciftopw.py ! Compound: ZrMnSi2 &control calculation = 'bands' prefix = 'ZrMnSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6378923287494480 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8627906337670661 celldm(5) = -0.6798701138976772 celldm(6) = 0.5426607476647437 nat = 24 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 265 0.00000000 0.00000000 0.00000000 1.0 -0.00800694 0.00800694 0.00800694 1.0 -0.01601387 0.01601387 0.01601387 1.0 -0.02402081 0.02402081 0.02402081 1.0 -0.03202774 0.03202774 0.03202774 1.0 -0.04003468 0.04003468 0.04003468 1.0 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