! Pwscf input file created with pymatgen.py ! Compound: LaGa &control calculation = 'bands' prefix = 'LaGa' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7256081288961003 celldm(2) = 1.0000000000000000 celldm(3) = 0.6845529905690341 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7354519447018248 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 240.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES La 138.9055 La.rel-pbe-n-nc.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 388 0.00000000 0.00000000 0.00000000 1.0 0.00702706 0.00702706 0.00000000 1.0 0.01405412 0.01405412 0.00000000 1.0 0.02108117 0.02108117 0.00000000 1.0 0.02810823 0.02810823 0.00000000 1.0 0.03513529 0.03513529 0.00000000 1.0 0.04216235 0.04216235 0.00000000 1.0 0.04918941 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