Dear Amir,
Please read about Pulay stress. Google should provide ample reading on this
topic.
Best,
Rob
-
Robert B. Wexler
PhD Candidate in Chemistry
University of Pennsylvania, 2018
rwex...@sas.upenn.edu
(215) 801-8741
Dear QE users,
I just worked example 1 in espresso-5.3.0/Environ/examples/ and obtained
the following result for a water molecule in water solvent:
!total energy = -34.06234148 Ry
Harris-Foulkes estimate = -33.95165940 Ry
estimated scf accuracy< 6
Dear QE community,
I want to calculate the phonons at Gamma and dielectric tensor for a
molecular solid. Because the system is molecular, I need to use dispersion
corrections, preferably TS, to get the correct structure and force
constants. Since ph.x, to the best of my knowledge, cannot handle vd
On Sun, Feb 25, 2018 at 10:55 PM, Lorenzo Paulatto
wrote:
>
>
> On 02/25/2018 07:58 PM, Robert Wexler wrote:
> > force constants. Since ph.x, to the best of my knowledge, cannot handle
> > vdW corrections,
> > ... QE version 5.1.
>
> The current versio
Sahar,
I think you'll want to perform a calculation using neb.x.
You can find some examples here:
https://github.com/maxhutch/quantum-espresso/tree/master/NEB/examples/ESM_example
Good luck,
Rob
-
Robert B. Wexler
PhD Candidate in Chemistry
University
AM Tobias Kloeffel
wrote:
> Dear Robert Wexler,
>
> there are some additional force terms when using Vanderbilt Ultrasoft
> pseudopotentials in HFX calculations. These are not implemented, and using
> a more recent QE version will actually stop, because these force terms are
> mi