! Pwscf input file created with pymatgen.py ! Compound: CrSb2 &control calculation = 'bands' prefix = 'CrSb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.1794039840300004 celldm(2) = 1.8409785932721709 celldm(3) = 2.0978593272171255 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 49.00000000 ecutrho = 457.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cr 51.9961 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 408 0.00000000 0.00000000 0.00000000 1.0 0.01020408 0.00000000 0.00000000 1.0 0.02040816 0.00000000 0.00000000 1.0 0.03061224 0.00000000 0.00000000 1.0 0.04081633 0.00000000 0.00000000 1.0 0.05102041 0.00000000 0.00000000 1.0 0.06122449 0.00000000 0.00000000 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