! Pwscf input file created with ciftopw.py ! Compound: Li4MoO5 &control calculation = 'bands' prefix = 'Li4MoO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5695724082960005 celldm(2) = 1.0108609794628756 celldm(3) = 1.5258688783570298 celldm(4) = -0.3186284562866553 celldm(5) = -0.2027872953565126 celldm(6) = -0.1990258640276094 nat = 20 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48529412 0.00000000 1.0 0.00000000 -0.47058824 0.00000000 1.0 0.00000000 -0.45588235 0.00000000 1.0 0.00000000 -0.44117647 0.00000000 1.0 0.00000000 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