<div dir="ltr">yes, i do i did scf calculation. i obtained the relaxation position of the atoms in 2 conditions (first case before migration and the last case after the vacancy reached to its position). i also obtained the formation energy of the vacancy.<div><br></div><div><div>Best regards</div><div>S.M.Zamzamian</div><div>e-mail: <a href="mailto:mehrdad.zamzamian@gmail.com" target="_blank">mehrdad.zamzamian@gmail.com</a></div><div>Iran, Tehran</div><div>Sharif University of Technology</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Sep 17, 2019 at 3:04 PM Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
<br>
Try first to do a scf calculation of a vacancy. Are you able to do that?<br>
A relaxation? A vacancy formation energy?<br>
<br>
nicola<br>
<br>
<br>
<br>
<br>
On 17/09/2019 09:12, mehrdad zamzamian wrote:<br>
> Hi all dear QE users<br>
> I want to calculate the vacancy migration in alpha-Fe. I defined 2by2by2 <br>
> supercell and used NEB but i could not achieve any convergence or a <br>
> proper result. searching in archives did not help. at the end of this <br>
> message is my input and a part of the output. I tested various changes <br>
> like k-point, ds, num_of_images, PP ... but nothing happened. my first <br>
> image gave the result of ~300eV!!!! then i gave some error (although the <br>
> calculation was being run) the second image was ~180 then the third <br>
> image i gave ~300. i also saw the atoms in xcrysden, they collapsed <br>
> during the calculation!!!Is there any idea about this problem? i appreciate.<br>
> ------------------------------------------------------<br>
> BEGIN<br>
> BEGIN_PATH_INPUT<br>
> &PATH<br>
> restart_mode = 'from_scratch'<br>
> string_method = 'neb',<br>
> nstep_path = 50,<br>
> ds = 1.D0,<br>
> opt_scheme = "broyden",<br>
> num_of_images = 12,<br>
> CI_scheme = "no-CI",<br>
> path_thr = 0.1,<br>
> /<br>
> END_PATH_INPUT<br>
> BEGIN_ENGINE_INPUT<br>
> &CONTROL<br>
> prefix = ""<br>
> pseudo_dir = "",<br>
> /<br>
> &SYSTEM<br>
> a = 5.69623e+00<br>
> degauss = 1.00000e-02<br>
> ecutrho = 2.25000e+02<br>
> ecutwfc = 2.50000e+01<br>
> ibrav = 1<br>
> nat = 15<br>
> nspin = 2<br>
> ntyp = 1<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> starting_magnetization(1) = 2.00000e-01<br>
> /<br>
> &ELECTRONS<br>
> mixing_beta = 0.01<br>
> conv_thr = 1.0d-8<br>
> electron_maxstep=200<br>
> /<br>
> &IONS<br>
> /<br>
> ATOMIC_SPECIES<br>
> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF<br>
> BEGIN_POSITIONS<br>
> FIRST_IMAGE<br>
> ATOMIC_POSITIONS (angstrom)<br>
> Fe 0.000000 0.000000 0.000000<br>
> Fe 1.424058 1.424058 1.424058<br>
> Fe 0.000000 0.000000 2.848116<br>
> Fe 1.424058 1.424058 4.272174<br>
> Fe 0.000000 2.848116 0.000000<br>
> Fe 1.424058 4.272174 1.424058<br>
> Fe 0.000000 2.848116 2.848116<br>
> Fe 1.424058 4.272174 4.272174<br>
> Fe 2.848116 0.000000 0.000000<br>
> Fe 4.272174 1.424058 1.424058<br>
> Fe 2.848116 0.000000 2.848116<br>
> Fe 4.272174 1.424058 4.272174<br>
> Fe 2.848116 2.848116 0.000000<br>
> Fe 4.272174 4.272174 1.424058<br>
> Fe 2.848116 2.848116 2.848116<br>
> LAST_IMAGE<br>
> ATOMIC_POSITIONS (angstrom)<br>
> Fe 0.000000 0.000000 0.000000<br>
> Fe 1.424058 1.424058 1.424058<br>
> Fe 0.000000 0.000000 2.848116<br>
> Fe 1.424058 1.424058 4.272174<br>
> Fe 0.000000 2.848116 0.000000<br>
> Fe 1.424058 4.272174 1.424058<br>
> Fe 0.000000 2.848116 2.848116<br>
> Fe 1.424058 4.272174 4.272174<br>
> Fe 2.848116 0.000000 0.000000<br>
> Fe 4.272174 1.424058 1.424058<br>
> Fe 2.848116 0.000000 2.848116<br>
> Fe 4.272174 1.424058 4.272174<br>
> Fe 2.848116 2.848116 0.000000<br>
> Fe 4.272174 4.272174 1.424058<br>
> Fe 4.272174 4.272174 4.272174<br>
> END_POSITIONS<br>
> K_POINTS (automatic)<br>
> 5 5 5 0 0 0<br>
> END_ENGINE_INPUT<br>
> END<br>
> ---------------------------------------<br>
> Best regards<br>
> S.M.Zamzamian<br>
> e-mail: <a href="mailto:mehrdad.zamzamian@gmail.com" target="_blank">mehrdad.zamzamian@gmail.com</a> <mailto:<a href="mailto:mehrdad.zamzamian@gmail.com" target="_blank">mehrdad.zamzamian@gmail.com</a>><br>
> Iran, Tehran<br>
> Sharif University of Technology<br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
<br>
-- <br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
</blockquote></div>