Dear Dr. Xiaochuan Ge
Thank you for intimating particularly about time step in the Langevin
dynamics. I tried with 2.D0 (0.1 fs), however, system is exploding. I tried
according to your suggestion 0.2D0 (0.01 fs), it is working. I am asking
you is there any possibility to do Langevin dynamics at h
Can anyone help me to make scf calculation input file in quantum espresso
for flat type single atom layer CeO2 nanosheet?
On Mon, Aug 24, 2015 at 6:08 PM, xiaochuan Ge wrote:
>
> On 20 August 2015 at 00:40, Venkataramana Imandi <
> venkataramana.ima...@gmail.com> wrote:
>
>> Venkataramana
>
>
>
On 20 August 2015 at 00:40, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:
> Venkataramana
Dear ​Venkataramana,
I have some experience using the Langevin code. ​Before we go further to
understand your problem, I would suggest you to significantly lower the dt
and try again. Pleas
Dear Paolo Giannozzi sir,
Thank you sir for your kind reply and sorry for delaying reply. I felt same
thing while reading previous threads in pw_forum archives. According to
suggestions given by Ari Paavo Seitsonen sir, I made all corrections and
tried my level best. All trials lead to collapse
Langevin dynamics was implemented many years ago in QE, but I have never
heard of anybody using it, nor seen any evidence that it works (or that it
doesn't).
Paolo
On Mon, Aug 10, 2015 at 1:10 PM, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:
> Dear Sir/ Madam,
>
> I am using qua
Dear Sir/ Madam,
I am using quantum espresso (version:5.1.2) for doing Langevin dynamics on
Ethene molecules were kept top and bottom of silver oxide surface (total
atoms: 37) running on Red Hat machine with serial and parallel process. In
the output file, the coordinates of some of the atoms gett
