! Pwscf input file created with ciftopw.py ! Compound: YSn2 &control calculation = 'bands' prefix = 'YSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9441788059503082 celldm(2) = 1.0000000000000002 celldm(3) = 0.5100448834672925 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8651999529737574 nat = 6 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 258.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.00687353 0.00687353 0.00000000 1.0 0.01374707 0.01374707 0.00000000 1.0 0.02062060 0.02062060 0.00000000 1.0 0.02749413 0.02749413 0.00000000 1.0 0.03436766 0.03436766 0.00000000 1.0 0.04124120 0.04124120 0.00000000 1.0 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