! Pwscf input file created with ciftopw.py ! Compound: K2SrBe2F8 &control calculation = 'bands' prefix = 'K2SrBe2F8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1638905037591130 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.7381564283049704 celldm(5) = 0.7381564283049704 celldm(6) = 0.7381564283049704 nat = 13 ntyp = 4 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 0.00000000 0.00000000 1.0 0.01428571 -0.00000000 0.00000000 1.0 0.02857143 -0.00000000 0.00000000 1.0 0.04285714 -0.00000000 0.00000000 1.0 0.05714286 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