! Pwscf input file created with ciftopw.py ! Compound: Li4SiO4 &control calculation = 'bands' prefix = 'Li4SiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5067676196452293 celldm(2) = 1.0000466857960064 celldm(3) = 1.4946036633870352 celldm(4) = 0.1249869125736922 celldm(5) = 0.3249613672652236 celldm(6) = 0.3698107073602124 nat = 18 ntyp = 3 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 257 0.50000000 0.00000000 0.00000000 1.0 0.48611111 0.00000000 0.00000000 1.0 0.47222222 0.00000000 -0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.43055556 0.00000000 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