[QE-users] NEB : path length is increasing

[Tamas Karpati]

Dear Omer, dear prof. Kokalj and the QE developer team,

Thank you for the AXSF hint, the format and developing/sharing
XCrySDen and QE for so long!
Each is invaluable.

Best regards,
  t

On Mon, Oct 26, 2020 at 6:13 PM Tone Kokalj <tone.kokalj at ijs.si> wrote:
>
> On Mon, 2020-10-26 at 14:38 +0000, Omer Mutasim wrote:
> > Dear Dr. Michal
> > I have relaxed both initial and final structure with forc_conv_thr =
> > 1.0e-03  ,
> > but after running NEB , it increased to the above-mentioned values
> > (0.02 & 0.03).
>
> Which is OK, because the unit of force in pw.x is Ry/Bohr, while in
> neb.x it is eV/Angstrom; note that 0.001 Ry/Bohr = 0.026 eV/Angs.
>
> This implies that your 1st and last images with the errors of about
> 0.02 eV/Angs are converged within the defaults of pw.x.
>
> Best regards,
> Tone Kokalj
> --
> Jožef Stefan Institute, Ljubljana, Slovenia
>
>
>
>
>
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