&control calculation='scf' etot_conv_thr=1.0D-5 forc_conv_thr=1.0D-3 wf_collect = .true., prefix='lamno3', restart_mode = 'from_scratch', pseudo_dir = './', outdir='./OUT' / &system ibrav= 0, celldm(1) =14.62476638, nat= 20, ntyp= 4, ecutwfc =25.0, ecutrho =250, nspin =2, starting_magnetization(1)=0.0, starting_magnetization(2)=1.0, starting_magnetization(3)=-1.0, starting_magnetization(4)=0.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.000073498 / &electrons conv_thr = 1.0d-5 mixing_beta = 0.5 / &ions ion_dynamics = 'bfgs' / CELL_PARAMETERS cubic 0.73727 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.71933 ATOMIC_SPECIES La 138.9055 La.pbe-nsp-van.UPF Mn1 54.938049 Mn.pbe-sp-van.UPF Mn2 54.938049 Mn.pbe-sp-van.UPF O 15.9994 O.pbe-van_ak.UPF ATOMIC_POSITIONS {angstrom} La 0.291764779 1.934767970 5.512190654 La 2.561205875 5.804325232 2.728728575 La 5.414115875 5.804325232 0.054741425 La 3.144654779 1.934767970 2.838269346 Mn1 0.000024815 -0.000015369 2.783457082 Mn1 2.852924815 -0.000005369 0.000012918 Mn2 0.000030056 3.869545492 2.783456915 Mn2 2.852930056 3.869545492 0.000013085 O 2.754983260 1.934809773 0.483409235 O 0.097991733 5.804281788 3.266840078 O 2.950891733 5.804281788 5.083579922 O 5.607863260 1.934809773 2.300100765 O 1.735839217 0.348210419 4.023399539 O 1.117139307 7.390893667 1.239881289 O 3.969975950 4.217821904 1.543602511 O 4.588785006 3.521289124 4.327085008 O 3.970029307 7.390873667 1.543578711 O 4.588729217 0.348200419 4.327060461 O 1.735895006 3.521279124 4.023374992 O 1.117085950 4.217811904 1.239857489 K_POINTS {automatic} 4 4 4 0 0 0