if it is magnetic, you'd better use spin polarized setup. -- this is all i can say for now. also, you are the only one that is concerned about it! did you change the source code of QE in order to make the maximum allowed value of electron_maxstep to be more than 100? fzm
________________________________ De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Heng Luo Envoy? : 23 janvier 2014 16:05 ? : pw_forum at pwscf.org Objet : [Pw_forum] Question on SCF To whom it concerns, I am trying to use QuantumEspresso to do some geometry optimization calculations. But my self-consistency does not converge. I have tried your ideas in the official site, but it is still not working. Can you give me some suggestion? Here is my input data: &control calculation = 'vc-relax' pseudo_dir = '/home/frankhen/espresso/pseudo/' restart_mode = 'from_scratch' prefix = 'sto', verbosity = 'high', / &system ibrav = 0 celldm(1) = 0 nat = 39, ntyp = 5, ecutwfc = 25.0, ecutrho = 250.0, occupations = 'smearing', degauss = 0.05, / &electrons conv_thr = 1.D-4, electron_maxstep = 10000, mixing_beta = 0.3, diagonalization = 'cg', / &ions / &CELL cell_dynamics = 'damp-w' , press = 0.00 , wmass = 0.00700000 / ATOMIC_SPECIES Fe 55.85 Fe.pbe-sp-van_ak.UPF Co 58.93 Co.pbe-sp-van.UPF La 138.91 La.pbe-nsp-van.UPF Sr 87.62 Sr.pbe-nsp-van.UPF O 15.9994 O.pbe-van_ak.UPF ATOMIC_POSITIONS Fe 0.5 0 0 1 1 1 Fe 0 0.5 0 1 1 1 Fe 0 0 0.5 1 1 1 Fe 0 0.5 0.5 1 1 1 Fe 0.5 0 0.5 1 1 1 Fe 0.5 0.5 0 1 1 1 Co 0 0 0 1 1 1 Co 0.5 0.5 0.5 1 1 1 La 0.25 0.25 0.25 1 1 1 La 0.25 0.75 0.25 1 1 1 La 0.25 0.25 0.75 1 1 1 La 0.75 0.25 0.75 1 1 1 La 0.75 0.75 0.25 1 1 1 La 0.75 0.75 0.75 1 1 1 Sr 0.75 0.25 0.25 1 1 1 Sr 0.25 0.75 0.75 1 1 1 O 0 0.25 0 1 1 1 O 0 0 0.25 1 1 1 O 0.75 0 0 1 1 1 O 0.5 0.25 0 1 1 1 O 0.5 0 0.25 1 1 1 O 0.25 0.5 0 1 1 1 O 0 0.75 0 1 1 1 O 0 0.5 0.25 1 1 1 O 0.25 0 0.5 1 1 1 O 0 0.25 0.5 1 1 1 O 0 0 0.75 1 1 1 O 0.25 0.5 0.5 1 1 1 O 0 0.75 0.5 1 1 1 O 0 0.5 0.75 1 1 1 O 0.75 0 0.5 1 1 1 O 0.5 0.25 0.5 1 1 1 O 0.5 0 0.75 1 1 1 O 0.75 0.5 0 1 1 1 O 0.5 0.75 0 1 1 1 O 0.5 0.5 0.25 1 1 1 O 0.75 0.5 0.5 1 1 1 O 0.5 0.75 0.5 1 1 1 O 0.5 0.5 0.75 1 1 1 K_POINTS {automatic} 2 2 2 0 0 0 CELL_PARAMETERS {angstrom} 14.74 0.0 0.0 0.0 14.74 0.0 0.0 0.0 14.74 Sincerely, Heng -- Heng Luo Ph.D candidate Department of Mechanical Engineering 15 Saint Mary's Street, Room 122 Brookline, Ma 02446 Boston University Office: 617-353-8469 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140123/210074f9/attachment.html
