Dear Users, I am running scf-iterations of a ferrimagnetic yttrium iron garnet (bcc primitive cell with 80 atoms) system and find that the convergence of magnetic moment is very slow. Can you any suggest me how to accelerate the overall convergence? Please see the last a few steps of magmom of the 100-scf steps:
total magnetization = 78.61 Bohr mag/cell total magnetization = 78.79 Bohr mag/cell total magnetization = 78.78 Bohr mag/cell total magnetization = 78.91 Bohr mag/cell total magnetization = 79.25 Bohr mag/cell total magnetization = 79.17 Bohr mag/cell total magnetization = 79.22 Bohr mag/cell total magnetization = 79.06 Bohr mag/cell total magnetization = 79.08 Bohr mag/cell total magnetization = 79.10 Bohr mag/cell total magnetization = 79.12 Bohr mag/cell total magnetization = 79.09 Bohr mag/cell total magnetization = 79.15 Bohr mag/cell total magnetization = 79.23 Bohr mag/cell total magnetization = 79.17 Bohr mag/cell total magnetization = 79.47 Bohr mag/cell total magnetization = 79.45 Bohr mag/cell total magnetization = 79.15 Bohr mag/cell total magnetization = 81.33 Bohr mag/cell total magnetization = 82.16 Bohr mag/cell total magnetization = 82.24 Bohr mag/cell total magnetization = 82.32 Bohr mag/cell total magnetization = 82.53 Bohr mag/cell total magnetization = 84.89 Bohr mag/cell total magnetization = 82.93 Bohr mag/cell total magnetization = 78.05 Bohr mag/cell total magnetization = 84.82 Bohr mag/cell total magnetization = 84.32 Bohr mag/cell total magnetization = 84.69 Bohr mag/cell total magnetization = 85.38 Bohr mag/cell total magnetization = 87.34 Bohr mag/cell Also, here is the part of the script which you may want to look at: &system ibrav = 3, celldm(1) = 23.24362966, ! = a, in Bohr nat= 80, ntyp= 3, nspin=2, starting_magnetization(1)=0.0, starting_magnetization(2)=2.60, starting_magnetization(3)=0.0, occupations='smearing', smearing='mp', degauss=0.02, ecutwfc =30, ecutrho =240 / &electrons electron_maxstep = 400, diagonalization='david', conv_thr = 1.0e-6, mixing_beta = 0.05, !mixing_ndim = 6 mixing_ndim = 10 / ATOMIC_SPECIES Y 88.90585 Y.pbe-nsp-van.UPF Fe 55.84500 Fe.pbe-sp-van_mit.UPF O 15.99940 O.pbe-van_ak.UPF . . . K_POINTS automatic 5 5 5 1 1 1 Many thanks for your comments and suggestions, Regards, Kamal ========================================================== Kamal K. Saha Department of Physics and Astronomy University of Delaware Newark, DE 19716-2570 Phone: (302) 831-8519, Fax: (302) 831-1637 http://web.physics.udel.edu/about/directory/postdoc/kamal-k-saha ==========================================================