! Pwscf input file created with ciftopw.py ! Compound: Sr3Li4(SiN3)2 &control calculation = 'bands' prefix = 'Sr3Li4xSiN3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8296261682174606 celldm(2) = 1.0000000000000000 celldm(3) = 1.0853648564597411 celldm(4) = 0.0022391150955131 celldm(5) = 0.0022391150955131 celldm(6) = -0.4285106351149968 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-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 305 0.00000000 0.00000000 0.00000000 1.0 0.00972264 0.00972264 0.00002363 1.0 0.01944527 0.01944527 0.00004726 1.0 0.02916791 0.02916791 0.00007089 1.0 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