My system is a perovskite structure. I calculate two cases, without oxygen vacancy and with oxygen vacancy. I tried spin polarized setup later, it is still not working. In the &electron part, I have changed electron_maxstep to 1000. I guess the problem maybe it is metal but I treat is as insulator. So I indicate the "occupation" and use a "degauss = 0.05". But it is very strange that it is working for without oxygen vacancy case. For with oxygen vacancy it fails.
It happens at the first dynamics step. I will check the time-step. And may the high threshold (1.d-4) the scf forces affect? I just want to speed it up. For the smearing, I see other people use 0.05 Ry and my system should be metallic. I changed the default diagonalisation because Davidson diagonalisation will fail sometime. CG is slow but it is said that it never failed. I have attached my input and output here. Thank you very much! Heng On Thu, Jan 23, 2014 at 4:22 PM, Feng, Zimin <Feng.Zimin at ireq.ca> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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/ebfbf61b/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: sto.in Type: application/octet-stream Size: 1763 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140123/ebfbf61b/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: sto.out Type: application/octet-stream Size: 245682 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140123/ebfbf61b/attachment-0001.obj
