! Pwscf input file created with ciftopw.py ! Compound: LiCdBO3 &control calculation = 'bands' prefix = 'LiCdBO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8464205814382204 celldm(2) = 1.0089239477440588 celldm(3) = 1.1741671509032059 celldm(4) = 0.0062831439655591 celldm(5) = -0.3815523969350647 celldm(6) = -0.4874026821002295 nat = 12 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48611111 0.00000000 1.0 0.00000000 -0.47222222 0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 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