Thank you for your precious tips. I will try with lammps that I'm a little
expert on.
--
S. J. Mahdizadeh
On Oct 23, 2017 11:00 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote:
>
>
> On Mon, Oct 23, 2017 at 3:04 PM, Jalil Ma
What we were discusting about (solid-solid phase transition probably).
--
S. J. Mahdizadeh
On Oct 23, 2017 10:29 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote:
On Mon, Oct 23, 2017 at 2:58 PM, Jalil Mahdizadeh <saja.mahdiza..
Thank you Axel. Hence, I'm thinking about ReaxFF based MD instead. What do
you think?
--
S. J. Mahdizadeh
On Oct 23, 2017 10:21 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote:
On Mon, Oct 23, 2017 at 2:31 PM, Jalil Mahdizadeh <saja.m
17 9:16 PM, "Axel Kohlmeyer" <akohl...@gmail.com> wrote:
>
>
> On Mon, Oct 23, 2017 at 1:04 PM, Jalil Mahdizadeh <
> saja.mahdiza...@gmail.com> wrote:
>
>> Dear QE users,
>>>
>>> I'm going to perform some vc-md with gradually heating/coo
>
> Dear QE users,
>
> I'm going to perform some vc-md with gradually heating/cooling process
> until achieving phase transition temperature. Does any body know how to do
> heating/cooling process in vc-md? I know that only "rescaling" option is
> implemented for vc-md. Could Nobody help me?
>
>
The most strangest thing is that you believe there are just 1 reason for
broblem in diagolalization. I can write a whole book chapter about the
possible causes.
--
S. J. Mahdizadeh
On Oct 22, 2017 4:33 PM, "Giuseppe Mattioli"
Dear Bhushan,
Change your relaxation (optimization) scheme.
--
S. J. Mahdizadeh
On Oct 21, 2017 8:22 PM, "B S Bhushan" wrote:
> Dear Expert,
>
> I was getting the below error while trying to vc-relax a doped graphene.
> can you
Dear QE users,
I'm going to perform some vc-md with gradually heating/cooling process
until achieving phase transition temperature. Does any body know how to do
heating/cooling process in vc-md?
Cheers.
--
S. J. Mahdizadeh
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