! Pwscf input file created with ciftopw.py ! Compound: Li2Si &control calculation = 'bands' prefix = 'Li2Si' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3841937451217401 celldm(2) = 1.0000000000000000 celldm(3) = 1.4785682278695957 celldm(4) = 0.3446279685218538 celldm(5) = 0.3446279685218538 celldm(6) = 0.5060053519198457 nat = 6 ntyp = 2 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 354 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.01111111 0.00000000 1.0 0.02222222 0.02222222 0.00000000 1.0 0.03333333 0.03333333 0.00000000 1.0 0.04444444 0.04444444 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.06666667 0.06666667 0.00000000 1.0 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