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 <[email protected]> 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 > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
