! Pwscf input file created with ciftopw.py ! Compound: Mn2As2O7 &control calculation = 'bands' prefix = 'Mn2As2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4436091193497020 celldm(2) = 1.0000000000000000 celldm(3) = 0.8686116584723784 celldm(4) = 0.1344057295920238 celldm(5) = 0.1344057295920238 celldm(6) = -0.2551276127761784 nat = 11 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 315 0.00000000 0.00000000 0.00000000 1.0 0.01048331 0.01048331 0.00122389 1.0 0.02096662 0.02096662 0.00244778 1.0 0.03144994 0.03144994 0.00367167 1.0 0.04193325 0.04193325 0.00489556 1.0 0.05241656 0.05241656 0.00611944 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