! Pwscf input file created with ciftopw.py ! Compound: Mn3As2 &control calculation = 'bands' prefix = 'Mn3As2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4782220950816587 celldm(2) = 1.0000000000000000 celldm(3) = 1.8493155565380959 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8609698068663040 nat = 20 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00597060 0.00597060 0.00000000 1.0 0.01194121 0.01194121 0.00000000 1.0 0.01791181 0.01791181 0.00000000 1.0 0.02388241 0.02388241 0.00000000 1.0 0.02985301 0.02985301 0.00000000 1.0 0.03582362 0.03582362 0.00000000 1.0 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