! Pwscf input file created with ciftopw.py ! Compound: Cs3Li2F5 &control calculation = 'bands' prefix = 'Cs3Li2F5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.2009027312338496 celldm(2) = 1.0000000000000000 celldm(3) = 0.3695571210035676 celldm(4) = 0.1847785605017837 celldm(5) = 0.1847785605017837 celldm(6) = 0.9317137671577772 nat = 10 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-08 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.00961538 0.00000000 0.00961538 1.0 0.01923077 0.00000000 0.01923077 1.0 0.02884615 0.00000000 0.02884615 1.0 0.03846154 0.00000000 0.03846154 1.0 0.04807692 0.00000000 0.04807692 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