! Pwscf input file created with ciftopw.py ! Compound: Sr3Cr2O8 &control calculation = 'bands' prefix = 'Sr3Cr2O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1090537111783085 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.7225186034601876 celldm(5) = 0.7225186034601876 celldm(6) = 0.7225186034601876 nat = 13 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.00000000 0.00000000 1.0 0.02941176 -0.00000000 0.00000000 1.0 0.04411765 0.00000000 0.00000000 1.0 0.05882353 -0.00000000 0.00000000 1.0 0.07352941 0.00000000 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