! Pwscf input file created with ciftopw.py ! Compound: LiSc(SiO3)2 &control calculation = 'bands' prefix = 'LiScxSiO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5429495229413099 celldm(2) = 1.0000000000000000 celldm(3) = 0.8072385072221563 celldm(4) = 0.2573389057569700 celldm(5) = 0.2573389057569700 celldm(6) = 0.0910974053921997 nat = 20 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 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 Sc 44.9559 Sc.rel-pbe-spn-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 237 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 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