! Pwscf input file created with ciftopw.py ! Compound: Mn(BiSe2)2 &control calculation = 'bands' prefix = 'MnxBiSe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1942523214874168 celldm(2) = 1.0000000000000000 celldm(3) = 2.1911362892764199 celldm(4) = 0.4173951014597591 celldm(5) = 0.4173951014597591 celldm(6) = 0.8298519696364458 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 312 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 0.09259259 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