! Pwscf input file created with pymatgen.py ! Compound: Ga3PO7 &control calculation = 'bands' prefix = 'Ga3PO7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5897714407134647 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2071314319468612 celldm(5) = -0.2071314319468612 celldm(6) = -0.2071314319468612 nat = 11 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 321 0.00000000 0.00000000 0.00000000 1.0 0.00862927 -0.01220406 0.00862927 1.0 0.01725855 -0.02440812 0.01725855 1.0 0.02588782 -0.03661218 0.02588782 1.0 0.03451709 -0.04881624 0.03451709 1.0 0.04314636 -0.06102030 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