>
> Dear QE users,
> When I try to plot the charge density for my case, the core regions seem to
> be empty.
We filled the core with Slater approximation of atomic orbitals in real space.
It is mandatory for Bader analysis.
See
Measuring electron sharing between atoms in first-principle simulation
is that
force convergence is not achived
the file is given
b d sahoo
reserch scholar
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Hello Bhabya Darsan,
> but at the end the warning comes to reduce conv-threshold
> shall there may be some modification to the file
Yes this is exactly the modification you need:
Reduce the convergence threshold conv_thr.
The force threshold you are using is the default 1d-3
You should not expect
ttp://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
(skype)
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pens?e - Jean Piaget
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On Oct 19, 2011, at 18:38 , mohaddeseh abbasnejad wrote:
> When I try to plot the charge density for my case, the core regions
> seem
> to be empty. I wonder what am I missing during the post processing?
you are missing nothing. The (pseudo-)charge density inside core regions
is very small.
P
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Paolo Giannozzi, Dept of Chemistry&Physics&Environmen
Emine, of course...
> On Thursday 20 October 2011 13:17:29 Emine Kucukbenli wrote:
> > Ciao Giuseppe,
> >
> > Yes there is a small program that does that : dynmat.x
> > Call it like this:
> > $espresso_dir/bin/dynmat.x
> >
> > then feed this one line input (no need for a separate input file)
> >
Dear Emile (and all)
Only one further question.
I've run the CH4 example (pw.x, ph.x, and dynmat.x). the dynmat.x calculation
produce a series of files. dynmat.axsf contains the previously mentioned
forces on ions (there is also a dynmat.mold file which seems to contain
normal modes, to be open
7036, Rende (CS), Italy
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> End of Pw_forum Digest, Vol 52, Issue 61
>
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Regards,
MOHNISH,
-
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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On Fri, Oct 21, 2011 at 3:24 PM, Stefano Baroni wrote:
> a word file to transmit a QE input?
> oh my goodness!
it is the best way to shoot yourself in the foot!
this way it is guaranteed that nobody will look at it. ;)
ciao,
axel.
> SB
> On Oct 21, 2011, at 8:09 PM, bhabya sahoo wrote:
>
>
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gards,
MOHNISH,
-
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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Digest, Vol 52, Issue 61
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In data 21 ottobre 2011 alle ore 07:50:39, mohnish pandey
ha scritto:
> The automatically generated k-points may not be in the high symmetry
> direction in which one may want to plot the band structure. Am I right?
Indeed, i did not notice it was a band calculation.. yet the points chosen
by
On Fri, 2011-10-21 at 11:20 +0530, mohnish pandey wrote:
> The automatically generated k-points may not be in the
> high symmetry direction in which one may want to plot
> the band structure
autimatically generated k-points form a uniform grid
in the Brillouin Zone. Typically they aren't suita
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