Dear Nicola,
I confirm that I have no problem to converge the density with the
ensemble-DFT algorithm. I am working on silver nanoparticules. With a
small one (13 atoms only) the convergence is reach within 10 cycles. I
am going to try with a bigger one soon (38 atoms).
Regards
Pascal
*
quot; look
> like those given in the file xxx.evp (except for one missing column).
> If this is right, then in this file ekinc = 0. during the whole
> simulation. That's strange!
> So, I guess there is something wrong somewhere in my input.
>
> Pascal
>
>
>> Date: Fr
Dear Pascal and QE-users,
In the *.evp (and in stdout) of CP, ekinc (Kel) and actual T are printed,
as, respectively, columns 2 and 4 (in *.evp). Kel is the fictitious
kinetic energy
of electronic variables.
Empirically, I found that:
Kel/Kion < 1/10
for a reliable CP-MD run, with Kion= 3/2 Nde
ange!
So, I guess there is something wrong somewhere in my input.
Pascal
> Date: Fri, 17 Jun 2011 10:27:09 +0200 (CEST)
> From: Giovanni La Penna
> Subject: Re: [Pw_forum] CP simulation with ensemble-dft algorithm
> To: PWSCF Forum
> Message-ID:
> Content-Type: TEXT/PLAIN; format=flo
Dear Pascal,
The input shows that you are trying to
carry the system to 627 K starting with
random velocities and a time-step of 20 au (about 0.5 fs).
I expect a huge Kel after a few time-steps, due
to huge current atomic velocities, not manageable
with the given time-step.
Please, tell me (us) i
Thank you Paolo and Changru: it works fine now.
Pascal
Dear Pascal,
If you set ion_velocities = 'random' then the internal variable tcap will be
true. And if ion_temperature = 'nose', the internal variable tnosep is true.
These two logic variables can't be both true since the code rejects
(CPV/cplib.f90 line 441).
HTH,
Changru
On 16 Jun, 2011, at
On Jun 16, 2011, at 20:53 , pascal boulet wrote:
> What is the meaning of the variables tcap and tnosep?
tcap = start with random ionic velocities;
>
tnosep = use Nose' thermostat for ions
I think you are not allowed to use ion_velocities='random'
together with ion_temperature = 'nose' (not s
Dear all,
It seems that my first post was completely unreadable (html). Sorry for
that. Here is the content.
I am trying to run a CP simulation (cp.x) of a molecule in contact with
a small metallic cluster of atoms.
First here is the input file of my test job:
&CONTROL
title = 'MD',
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