! Pwscf input file created with ciftopw.py ! Compound: LiGeBO4 &control calculation = 'bands' prefix = 'LiGeBO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8632412752808154 celldm(2) = 0.9995656886674670 celldm(3) = 0.9600511432573775 celldm(4) = 0.4797816609411535 celldm(5) = 0.4804778569287125 celldm(6) = 0.5389507565669895 nat = 7 ntyp = 4 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 453 0.00000000 0.00000000 0.00000000 1.0 0.01000000 -0.00000000 0.01000000 1.0 0.02000000 -0.00000000 0.02000000 1.0 0.03000000 -0.00000000 0.03000000 1.0 0.04000000 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