! Pwscf input file created with ciftopw.py ! Compound: Mg3(PO8)2 &control calculation = 'bands' prefix = 'Mg3xPO8x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8226838590480536 celldm(2) = 1.0000000000000000 celldm(3) = 0.5561922369914850 celldm(4) = 0.1559900905909269 celldm(5) = 0.1559900905909269 celldm(6) = -0.2819485430535565 nat = 21 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-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 253 0.00000000 0.00000000 0.00000000 1.0 0.01560125 0.01560125 0.00135357 1.0 0.03120250 0.03120250 0.00270714 1.0 0.04680375 0.04680375 0.00406072 1.0 0.06240500 0.06240500 0.00541429 1.0 0.07800625 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