! Pwscf input file created with ciftopw.py ! Compound: RbLiF2 &control calculation = 'bands' prefix = 'RbLiF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8968157022045968 celldm(2) = 1.0000000000000000 celldm(3) = 1.2485060410566460 celldm(4) = 0.0396308906411703 celldm(5) = 0.0396308906411703 celldm(6) = -0.5712113136257405 nat = 16 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 285 0.00000000 0.00000000 0.00000000 1.0 0.00909217 0.00909217 0.00044987 1.0 0.01818433 0.01818433 0.00089975 1.0 0.02727650 0.02727650 0.00134962 1.0 0.03636866 0.03636866 0.00179950 1.0 0.04546083 0.04546083 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