! Pwscf input file created with ciftopw.py ! Compound: Sr6Li2Cr2N8O &control calculation = 'bands' prefix = 'Sr6Li2Cr2N8O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6382554484543004 celldm(2) = 1.1081884163865752 celldm(3) = 1.2247714615097340 celldm(4) = 0.1339515934973359 celldm(5) = 0.2554963803398573 celldm(6) = 0.3398379267030038 nat = 19 ntyp = 5 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF O 15.9994 O.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 210 0.50000000 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.44642857 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