! Pwscf input file created with ciftopw.py ! Compound: Mg2P2O7 &control calculation = 'bands' prefix = 'Mg2P2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9403224497741292 celldm(2) = 1.0000000000000000 celldm(3) = 0.8573830731802525 celldm(4) = 0.1500766511696838 celldm(5) = 0.1500766511696838 celldm(6) = -0.2388747588736746 nat = 11 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 330 0.00000000 0.00000000 0.00000000 1.0 0.01008980 0.01008980 0.00129829 1.0 0.02017960 0.02017960 0.00259657 1.0 0.03026940 0.03026940 0.00389486 1.0 0.04035920 0.04035920 0.00519315 1.0 0.05044901 0.05044901 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