! Pwscf input file created with ciftopw.py ! Compound: MnCoP &control calculation = 'bands' prefix = 'MnCoP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5951437016100005 celldm(2) = 1.7077363896848137 celldm(3) = 1.9246418338108879 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.01086957 -0.00000000 0.00000000 1.0 0.02173913 -0.00000000 0.00000000 1.0 0.03260870 -0.00000000 0.00000000 1.0 0.04347826 -0.00000000 0.00000000 1.0 0.05434783 0.00000000 0.00000000 1.0 0.06521739 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