! Pwscf input file created with ciftopw.py ! Compound: Li5SbO5 &control calculation = 'bands' prefix = 'Li5SbO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9290864724704857 celldm(2) = 1.0000000000000000 celldm(3) = 1.1023464201500370 celldm(4) = 0.3018741737324483 celldm(5) = 0.3018741737324483 celldm(6) = 0.7125331635606309 nat = 11 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 356 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.01428571 0.00000000 1.0 0.02857143 0.02857143 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.05714286 0.05714286 0.00000000 1.0 0.07142857 0.07142857 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