! Pwscf input file created with ciftopw.py ! Compound: RbBO2 &control calculation = 'bands' prefix = 'RbBO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1609996659843755 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3447419478332346 celldm(5) = -0.3447419478332346 celldm(6) = -0.3447419478332346 nat = 24 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-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 209 0.00000000 0.00000000 0.00000000 1.0 0.01327923 -0.02243505 0.01327923 1.0 0.02655847 -0.04487010 0.02655847 1.0 0.03983770 -0.06730516 0.03983770 1.0 0.05311694 -0.08974021 0.05311694 1.0 0.06639617 -0.11217526 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