[xcrysden] another question on BZ
Sherif Yehia
xcrysden@democritos.it
Sat, 30 Jul 2005 07:00:44 -0700 (PDT)
Dear Tone
Sorry for sending a too big file I didno't
know the message limit.
I would like to post another question :
is there any path inside the BZ of hexagonal crystal
that is identical to the path: GAMMA -DELTA
-H-N-SIGMA-LAMBDA-P in the BZ of a bcc crystal?
Thanks for all your effort and time
Sherif Yehia
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> Today's Topics:
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> 1. Re: How to choose special direction with
> xcryden in
> WIEN2k (Tone Kokalj)
> 2. Re: Question on XCrysden (Tone Kokalj)
> 3. Microsoft Special Deals today 0nly (Paula
> Sharpe)
> 4. Windows XP Pro $49.95, Office 2003 $69.95
> Windows XP (Katherine Axelrod)
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> --__--__--
>
> Message: 1
> Subject: Re: [xcrysden] How to choose special
> direction with xcryden in
> WIEN2k
> From: Tone Kokalj <tone.kokalj@ijs.si>
> To: xcrysden@democritos.it
> Organization: J. Stefan Institute
> Date: Mon, 25 Jul 2005 16:25:53 +0200
> Reply-To: xcrysden@democritos.it
>
> On Fri, 2005-07-22 at 13:03 -0700, Sherif Yehia
> wrote:
> > Dear Sir
> >
> > I working on a hexagonal system and I hope to
> plot
> > the calculated band structure in the following
> > special directions (Using Wien2k)
> >
> > 1-A(001) 2-Delta(0 0 1/2) 3-GAMMA (0
> 0 0)
> > 4-Sigma(1/3 0 0) 5-Sigma(2/3 0 0) 6-M(100)
> > 7-U(1 0 1/2) 8-L( 1 0 1)
>
> The problem is the "unit" of the k-points; xcrysden
> prints the k-points
> in terms of primitive reciprocal lattice vectors.
> WIEN2k does not use
> these "units" for some Bravais lattices.
>
> In terms of primitive reciprocal lattice vectors a
> few of the points
> above would be:
>
> A (0,0,1/2)
> M (1/2, 0, 0)
> L (1/2, 0, 1/2)
>
> These is probably what the xcrysden prints on the
> window. Of course,
> when you save the WIEN2k formated klist file, these
> points are converted
> to the "units" WIEN2k uses. Compare for example, the
> coordinates printed
> on the window and saved on the wien2k formated file.
>
> Regards, Tone
>
>
> --__--__--
>
> Message: 2
> From: Tone Kokalj <tone.kokalj@ijs.si>
> To: gunnkim@chips.ncsu.edu
> Cc: xcrysden@democritos.it
> Organization: J. Stefan Institute
> Date: Mon, 25 Jul 2005 16:31:43 +0200
> Subject: [xcrysden] Re: Question on XCrysden
> Reply-To: xcrysden@democritos.it
>
> On Fri, 2005-07-22 at 16:16 -0400,
> gunnkim@chips.ncsu.edu wrote:
> >
> > I want to know how to plot the charge density
> difference of two systems.
> > For example, one is an isolated benzene molecule
> and the other is under
> > the homogeneous electric fiels of 0.3 V/A.
> > I need to express the electric polarization by the
> difference of the total
> > charge densities of both systems.
> >
> > Can I make the picture using XCrysden program?
>
> Yes, you can. First, you will need to construct a
> proper XSF file, where
> both densities will be specified. You can read how
> to do it here:
>
> http://www.xcrysden.org/doc/XSF.html#__toc__11
>
> When the XSF file is constructed, you load it as:
> xcrysden --xsf
> file.xsf
>
> Then choose the menu: Tools->Data-Grid. A window
> will pop-up. Select the
> two datagrids. For the first set the "multiply"
> factor of 1.0, while for
> the second set it to -1.0. These will subtract the
> two datagrids, which
> is what you need. Click OK and proceed ...
>
> Regards, Tone
>
>
> --__--__--
>
> Message: 3
> From: "Paula Sharpe" <IngridCrain@vinniejames.com>
> To: xcrysden@democritos.it
> Date: Tue, 26 Jul 2005 11:29:38 -0600
> Subject: [xcrysden] Microsoft Special Deals today
> 0nly
> Reply-To: xcrysden@democritos.it
>
> 60A8
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