Dear Ari,
I misunderstood your message.
I ask you whether you got stable O_ad position at a bridge site.
With best regards
Venkataramana Imandi
Postdoctoral fellow
IIT Madras, India.
On Tue, Apr 10, 2018 at 3:50 PM, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:
> Dear Ari,
>
>
Dear Ari,
What shall i do now. The wrong in the input file coordinates or system
description.
Can you give more hints. Even increasing system size (present 24 atoms to
48 Pt atoms), the results remain same.
With best regards
Venkataramana Imandi
Postdoctoral fellow
IIT Madras, India.
On Tue, Ap
Dear Venkataramana Imandi,
Since you have fixed the lowest layers of the substrate, it sounds quasi
impossible that only few layers would have moved that much (the
interaction between the layers should be larger than the corrugation of
the potential energy surface of the oxygen). Of course
Dear Ari,
Sorry, I didn't mention that I also tried by fixing coordinate of O_ad at a
bridge position.
It resulted the Pt atoms moving, in such way that O_ad becomes three-fold
site(either fcc or hcp).
With best regards
Venkataramana Imandi
Postdoctoral fellow
IIT Madras, India.
On Tue, Apr 10,
Dear Venkataramana Imandi,
Possibly the bridge site is a saddle point but the symmetry is not
perfect, so the symmetry constrain does not fix the atom from moving
toward a lower-energy site. I would try arranging the surface so that for
example the x axis is the reaction coordinate for diff
Dear QE community,
I am a new user of Quantum espresso simulation package. I installed 6.2.1
Quantum espresso in the Linux-X86_64-INTEL-MPI. I want to find out the
binding energy of O_ad at various sites(top,bridge,hcp and fcc) on
Pt-surface and Pt-Ni alloy surface. In the beginning, i have tried
