! Pwscf input file created with ciftopw.py ! Compound: Li2Ga &control calculation = 'bands' prefix = 'Li2Ga' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9933102170871404 celldm(2) = 1.0000000000000002 celldm(3) = 0.8252284815391006 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6279001460447449 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.00714289 0.00714289 0.00000000 1.0 0.01428577 0.01428577 0.00000000 1.0 0.02142866 0.02142866 0.00000000 1.0 0.02857155 0.02857155 0.00000000 1.0 0.03571444 0.03571444 0.00000000 1.0 0.04285732 0.04285732 0.00000000 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