! Pwscf input file created with ciftopw.py ! Compound: Sr2LiGe3 &control calculation = 'scf' prefix = 'Sr2LiGe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5630800990754850 celldm(2) = 0.9923780067537047 celldm(3) = 0.7152527357794103 celldm(4) = 0.3496758425266231 celldm(5) = 0.3682421201629182 celldm(6) = 0.7422714037505677 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 4 0 0 0