! Pwscf input file created with ciftopw.py ! Compound: Cr2B &control calculation = 'scf' prefix = 'Cr2B' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0394630539914278 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2573039569173597 celldm(5) = -0.2573039569173597 celldm(6) = -0.4853920861652801 nat = 6 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-08 mixing_beta = 7.00000000e-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 automatic 8 8 7 0 0 0