[xcrysden] How to choose special direction with xcryden in WIEN2k
Sherif Yehia
xcrysden@democritos.it
Fri, 22 Jul 2005 13:03:19 -0700 (PDT)
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)
I tried the following too 2 steps (A&B) at the
interface of wien2k
A- Generate k-mesh using your wonderful program
XCrysden then save case.klist as xcrysden.klist
B- append tempelate to case.in1 from xcrysden
My problem with that is after step A the Brillouin
zone (Hexagonal) appear with your program but I could
not figure how to put the above special
directions(1-8) I pointed my mouse on the plotted
Brillouin zone
points but It never wrote one of the above directions
(May be my understanding of choosing those points is
very limited)
I hope you can direct me and tell what I am doing
wrong to solve this problem if it is possible with
xcrysden
With my best regard
I am hoping to hear all your kindly advice and
comments
Sherif Yehia
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> Today's Topics:
>
> 1. Re: the display of LDOS (Tone Kokalj)
> 2. Re: How to display merged Fermi Surface? (Tone
> Kokalj)
> 3. Re: MD-cell plotting (Tone Kokalj)
>
> --__--__--
>
> Message: 1
> Subject: Re: [xcrysden] the display of LDOS
> From: Tone Kokalj <tone.kokalj@ijs.si>
> To: xcrysden@democritos.it
> Organization: J. Stefan Institute
> Date: Tue, 19 Jul 2005 14:11:35 +0200
> Reply-To: xcrysden@democritos.it
>
> On Thu, 2005-06-30 at 22:01 +0200, Chun Li wrote:
> > Dear all,
> >
> > When I try to plot the isosurface of LDOS of
> hexagonal unit cell by
> > reading the XSF file, the position of the
> isosurface is not consistent
> > with that of the atoms. It seems that there exists
> a rotation angle (30
> > degree?) between the original unit cell and the
> "unit cell" of the
> > isosurface. Is there anyone who used to encounter
> this kind of problems?
> > Could you tell me how to solve it?
>
> (( This is a very late reply: I've been on the
> summer vacations. ))
>
> This is the first time I hear such a problem. To
> trace down the problem
> I will need some more info, in particular, how the
> XSF file was created.
> This description together with the XSF file itself
> would help much ...
>
> Regards, Tone
>
>
> --__--__--
>
> Message: 2
> Subject: Re: [xcrysden] How to display merged Fermi
> Surface?
> From: Tone Kokalj <tone.kokalj@ijs.si>
> To: xcrysden@democritos.it
> Organization: J. Stefan Institute
> Date: Tue, 19 Jul 2005 14:18:36 +0200
> Reply-To: xcrysden@democritos.it
>
> On Fri, 2005-07-08 at 01:31 +0000, å¼ æ´ªå½¬ wrote:
> > Dear all:
> > Now I am using PWSCF to do some calculation on
> energy band with the help
> > of XCrySDen, from the Document on the website it
> says that XCrySDen(v1.4+)
> > can be used to display merged Fermi Surface, So I
> want to know how to do
> > it? May someone show me the detail?
>
> This part has already been answered, so I will
> comment only the second
> question:
>
> > Further more, when I use XCrySDen to display my
> Fermi Surface, it always
> > seems to be too "dark" that I can hardly see the
> plot; and when i changed
> > the background into white, the plot seems to be
> really dark--you can't
> > discern their color, so what should I do?
>
> Likely, this problem is due to the Depth-cuing and
> very dark monitor
> setting.
> (depth-cuing means the farthest the object from your
> eyes the darker its
> appearance). The "depth-cuing" was enabled by
> default for the
> Fermi-surface (FS) display in version Beta-1.0, but
> in version 1.4 this
> was changed: it is disabled now.
>
> To toggle depth-cuing (or anti-aliasing and other
> display settings):
> mouse-click with the right button on the FS display
> window. The menu
> will pop-up. Select: "Display->Depth-Cuing".
>
> Regards, Tone
>
>
> --__--__--
>
> Message: 3
> From: Tone Kokalj <tone.kokalj@ijs.si>
> To: Ashok Kumar Verma <hpps@magnum.barc.ernet.in>
> Cc: xcrysden@democritos.it
> Organization: J. Stefan Institute
> Date: Tue, 19 Jul 2005 14:27:00 +0200
> Subject: [xcrysden] Re: MD-cell plotting
> Reply-To: xcrysden@democritos.it
>
> On Wed, 2005-06-29 at 16:35 +0530, Ashok Kumar Verma
> wrote:
> > Dear Tone,
> > Is it possible to visualize the MD
> simulation cell according
> > to the veoclity of the atom (say z-component).ie,
> I want to show atoms
> > with diffrenet colours according to the velocity.
>
> Unfortunately, such a color-scheme is not supported
> (but this is good
> suggestion).
>
> But you can do something else that can be useful:
> you can display atomic
> velocities as arrows (vectors). You need to pretend
> that atomic
> velocities are atomic-forces, and then you display
> forces with xcrysden.
> You need to construct the XSF file with "forces"
> (velocities in your
> case). See:
> http://www.xcrysden.org/doc/XSF.html#__toc__5
>
> Regards, Tone
>
> P.S.: I apologise for late reply: I've been on
> summer vacations.
>
>
>
> --__--__--
>
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