! Pwscf input file created with ciftopw.py ! Compound: K3BP2 &control calculation = 'bands' prefix = 'K3BP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2011882021226832 celldm(2) = 1.0000000000000000 celldm(3) = 1.3959378428318860 celldm(4) = 0.2596379690163284 celldm(5) = 0.2596379690163284 celldm(6) = 0.0512371433499245 nat = 12 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01463895 0.01463895 0.00530572 1.0 0.02927789 0.02927789 0.01061143 1.0 0.04391684 0.04391684 0.01591715 1.0 0.05855579 0.05855579 0.02122287 1.0 0.07319473 0.07319473 0.02652859 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