! Pwscf input file created with ciftopw.py ! Compound: SrGe(PO4)2 &control calculation = 'bands' prefix = 'SrGexPO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8463739317045125 celldm(2) = 1.0000000000000000 celldm(3) = 1.5714866133856478 celldm(4) = 0.0595686188043197 celldm(5) = 0.0595686188043197 celldm(6) = 0.4129648880811880 nat = 12 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-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 318 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 0.00000000 1.0 0.02439024 0.02439024 0.00000000 1.0 0.03658537 0.03658537 0.00000000 1.0 0.04878049 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