! Pwscf input file created with ciftopw.py ! Compound: Li(CO)2 &control calculation = 'bands' prefix = 'LixCOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2577142548126758 celldm(2) = 1.0000000000000000 celldm(3) = 0.5534865570838191 celldm(4) = 0.1149449052069837 celldm(5) = 0.1149449052069837 celldm(6) = -0.2883334905109364 nat = 10 ntyp = 3 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 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 0.00000000 0.00000000 0.00000000 1.0 0.01108852 0.01108852 0.00070546 1.0 0.02217704 0.02217704 0.00141091 1.0 0.03326557 0.03326557 0.00211637 1.0 0.04435409 0.04435409 0.00282183 1.0 0.05544261 0.05544261 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