! Pwscf input file created with ciftopw.py ! Compound: Li4Ca3(SiN3)2 &control calculation = 'bands' prefix = 'Li4Ca3xSiN3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6761223973703707 celldm(2) = 1.0000000000000000 celldm(3) = 1.0579759943211202 celldm(4) = 0.0040226913186621 celldm(5) = 0.0040226913186621 celldm(6) = -0.4753223323915597 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-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 315 0.00000000 0.00000000 0.00000000 1.0 0.00915970 0.00915970 0.00003898 1.0 0.01831940 0.01831940 0.00007797 1.0 0.02747911 0.02747911 0.00011695 1.0 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