! Pwscf input file created with ciftopw.py ! Compound: Cr3B4 &control calculation = 'bands' prefix = 'Cr3B4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9260193043893690 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.9068740358715883 celldm(5) = -0.9047165041685613 celldm(6) = 0.8115905400401497 nat = 7 ntyp = 2 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 502 0.00000000 0.00000000 0.00000000 1.0 -0.00469378 0.00469378 0.00469378 1.0 -0.00938755 0.00938755 0.00938755 1.0 -0.01408133 0.01408133 0.01408133 1.0 -0.01877510 0.01877510 0.01877510 1.0 -0.02346888 0.02346888 0.02346888 1.0 -0.02816265 0.02816265 0.02816265 1.0 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