On Jun 26 16:03 +0200, Steve Schmerler wrote:
> Hello
>
> I have a MD run which I want to repeat from some point, using the same
> velocities from that time step. pw.x doesn't have an input card
> ATOMIC_VELOCITIES like cp.x, so I need to perform a restart.
This is not docume
hem or
both for a restart?
Thank you.
best,
Steve
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Freiberg, Germany
, obviously
including the mass factor. Also routine dyndiag() says that
"displacements are eigenvectors divided by sqrt(amass)".
Thank you very much.
best,
Steve
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
00243
Of course! Thank you.
best,
Steve
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
re out the unit / normalization of
* the eigenvectors in matdyn.modes
* the q-points (I guess fractional w.r.t. reciprocal unit cell)
Thank you.
best,
Steve
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
upported as of 4.3.x .
best,
Steve
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
/_ph0/prefix.dwf1
...
/outdir/_ph0/prefix.ebar1
...
/outdir/_ph0/prefix.phsave/
/outdir/_ph0/prefix.save/
This is with QE 4.3.2. Thanks.
best,
Steve
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
which runs with 4.2.1, but not with 4.3.2. Havent tested 5.0.1 yet. So
what's the situation? Is it now generally recomended to split q-points
(and irreps) and run each on a SMP machine? Thank you.
best,
Steve
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipzig
uld I recompile?
Thanks.
best,
Steve
[1] http://qe-forge.org/frs/download.php/115/espresso-4.2.1-examples.tar.gz
--
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
On Dec 08 14:36 +0100, Paolo Giannozzi wrote:
> did you use "Reply" to a previous message and edited
> the subject?
No, that's why I wondered. As far as I can see, there are no
In-Reply-To, References (or some such) headers in the message.
best,
Steve
--
Steve S
On Dec 08 14:07 +0100, Paolo Giannozzi wrote:
>
> On Dec 7, 2010, at 18:13 , Steve Schmerler wrote:
>
> > I'm trying some basic variable cell MD (pw.x, vc-md) and I found that
> > the code does not stop after 'nstep' steps with cell_dynamics='w' or
&
ile it does so with normal 'md' and 'vc-relax'
(cell_dynamics='damp-w'). This is with 4.2.1 and 4.1.2 .
Attached are input (pw.in) and output (pw.out, killed after 9 steps,
nstep=3 in pw.in). "nstep=3" is mentioned correctly in the output,
though.
Thank you
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