! Pwscf input file created with ciftopw.py ! Compound: Sr3Li4(GeN3)2 &control calculation = 'bands' prefix = 'Sr3Li4xGeN3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1041936322732795 celldm(2) = 1.0000000000000000 celldm(3) = 1.0743544793639097 celldm(4) = 0.0116613245181751 celldm(5) = 0.0116613245181751 celldm(6) = -0.4541138540298355 nat = 15 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.00955145 0.00955145 0.00011966 1.0 0.01910289 0.01910289 0.00023933 1.0 0.02865434 0.02865434 0.00035899 1.0 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