! Pwscf input file created with ciftopw.py ! Compound: Sc2Si2O7 &control calculation = 'bands' prefix = 'Sc2Si2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1106968805491562 celldm(2) = 1.0000000000000000 celldm(3) = 0.8750828142735740 celldm(4) = 0.1343285141451824 celldm(5) = 0.1343285141451824 celldm(6) = -0.2613596926101395 nat = 11 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01016404 0.01016404 0.00119477 1.0 0.02032808 0.02032808 0.00238954 1.0 0.03049213 0.03049213 0.00358431 1.0 0.04065617 0.04065617 0.00477907 1.0 0.05082021 0.05082021 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