! Pwscf input file created with ciftopw.py ! Compound: LiAlAs2O7 &control calculation = 'bands' prefix = 'LiAlAs2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7941755261887469 celldm(2) = 1.0000000000000000 celldm(3) = 0.8942947709681676 celldm(4) = 0.1550362155683285 celldm(5) = 0.1550362155683285 celldm(6) = -0.1933602485698698 nat = 11 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.01021915 0.01021915 0.00141686 1.0 0.02043829 0.02043829 0.00283373 1.0 0.03065744 0.03065744 0.00425059 1.0 0.04087658 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