. I
may get the velocity from updated coordinates in each step but that is a
crude approximation. I wonder whether scf MD could output the velocity or
not. Hopefully I just do not know this setup.
Best,
Tian
--
Lan, Tian
Ph.D. Candidate, Department of Applied Physics and Materials Science
oint similar to ph.x. It can only accept
one q point at the end of the script. I hope I am wrong, otherwise, if
I have 100 q points, then I need to repeat for each point 100 times.
Best,
Tian
On Thu, Dec 20, 2012 at 12:41 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:
> On
Thank you Dr. Paulatto, for providing your post. After careful examination,
I think the matrix is written in a way like,
xx_Re, xx_Im, xy_Re
xy_Im, xz_Re, xz_Im
yx_Re, yx_Im, yy_Re
It looks a little strange though written in this way, please confirm my
conclusion.
I encounter a problem runn
Dear all,
I have a few questions about computing the third order coupling
tensor implemented by d3.x code. I have gone through all previous messages
about this similar content, as well as the suggested papers. Basically,
from example14, I have known how to use pw.x, ph.x and d3.x to get the
result
You need to incorporate the scf calculation with the linear response theory
implemented in QE, specifically, I think you have to use the Phon after
Scf, there are bunches of examples in QE document. For projected DOS, I
think it is a little more complicated. The quasiharmonic approximation
package
, Nov 29, 2012 at 9:49 PM, Tian Lan wrote:
> Dear all,
>
> I am running vc-md of a cuprite structure with 2 by 2 by 2 supercell. When
> I set the tempw=300, it does converge but the equilibrium temperature seems
> to be only 190K. It starts from 280 and all the way down to 190K and
&g
only find updated coordinates and
forces in .out file. In .save folders, I did not find anything either. My
control icons for print are as follows:
disk_io='high'
!wf_collect=.TRUE.
pseudo_dir = '.',
outdir='\temp'
tstress =.true.,
tprnfor =.true.,
experience, what should I modify then?
Best,
Tian
On Wed, Sep 26, 2012 at 10:31 AM, Paolo Giannozzi wrote:
>
> On Sep 26, 2012, at 19:19 , Tian Lan wrote:
>
> > I cannot find the input card like &K_Points in cp.x, how could I
> > control the k sampling?
>
> you c
..in &System. So
I guess cp.x used some default setup or some different algorithm in MD
calculation?
Best,
Tian
On Fri, Sep 14, 2012 at 7:30 AM, Paolo Giannozzi wrote:
> On Thu, 2012-09-13 at 15:36 -0700, Tian Lan wrote:
>
> > But it seems that the energies that both codes ob
: 93.03124 93.03124 (Gpa)
volume: 6148.602376148.60237 (AU)
On Thu, Sep 13, 2012 at 1:22 AM, Paolo Giannozzi wrote:
> On Wed, 2012-09-12 at 15:33 -0700, Tian Lan wrote:
>
> > I expected a good structure from scf calculation should more or less
> > agree w
Hi all,
I am trying to run the MD simulation on Ag2O of cuprite structure, with a 2
by 2 by 2 supercell. I find it cannot converge. I just started to do MD on
QE, so I cannot figure out what is going on. Your help is appreciated very
much.
The scf calculation gives a good convergence, including t
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