! Pwscf input file created with ciftopw.py ! Compound: LiGaAs2O7 &control calculation = 'bands' prefix = 'LiGaAs2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9543818734097673 celldm(2) = 1.0000000000000000 celldm(3) = 0.8914820987578059 celldm(4) = 0.1525354777898890 celldm(5) = 0.1525354777898890 celldm(6) = -0.2060126601238715 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 327 0.00000000 0.00000000 0.00000000 1.0 0.01036473 0.01036473 0.00140942 1.0 0.02072947 0.02072947 0.00281885 1.0 0.03109420 0.03109420 0.00422827 1.0 0.04145893 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