Yes, I have to study something of crystallography.Thanking you all. With kind
regards
Lawal Mohammed
On Friday, November 28, 2014 6:59 PM, Víctor Luaña Cabal
wrote:
On Fri, Nov 28, 2014 at 10:37:29AM +, Lawal Mohammed wrote:
> Dear Profs. Peter and Robert,
> Thank for your help.
On Fri, Nov 28, 2014 at 10:37:29AM +, Lawal Mohammed wrote:
> Dear Profs. Peter and Robert,
> Thank for your help.
> My doubt is clear now, but when you said.
> For FCC Cu, you have just ONE atom in the cell. I become comfused.
> I thought fcc Cu has FOUR atoms per unit cell i.e. corner at
Hi,
FCC Cu has one atom in the primitive unit cell (the smallest possible
unit cell), but four in the conventional unit cell.
The primitive cell is rhombohedral. The conventional cell is cubic.
If you have xcrysden, then press F3 and F4 to switch between the primitive
and conventional cells.
F.
Dear Profs. Peter and Robert,
Thank for your help.
My doubt is clear now, but when you said.
For FCC Cu, you have just ONE atom in the cell. I become comfused.
I thought fcc Cu has FOUR atoms per unit cell i.e. corner atoms 8*1/8=1, and
face centre atoms 6*1/2=3.
And: Why would you like to d
> > (2) How can I use vacuum in three directions using the structeditor?
assuming you loaded your struct to variable s, you may do the following:
s.a=s.a*factor;
s.pos=s.pos/factor;
showstruct(s)
savestruct
where the factor a number bigger then 1, vacume layer should be
(factor-1)*s.a(1:3)
(1) I am trying to make a replacement on interstitial sites of a given crystal
system. But, it looks like the atomic ID in xcrysden doesn't represent the
atomic index (ind)
in the readme.txt of the structeditor. If I am right then, is there any package
that can be used for that purpose?
Think
Dear Developers and Users;
I have some problems and I need your help.
(1) I am trying to make a replacement on interstitial sites of a given crystal
system. But, it looks like the atomic ID in xcrysden doesn't represent the
atomic index (ind) in the readme.txt of the structeditor. If I am right t
Dear Robert, Sir,
Thank you for your help.
Yes it works, I will start practising the examples.
Kind regards
Lawal Mohammed
On Friday, March 28, 2014 3:34 PM, Robert Laskowski
wrote:
Hi,
I think the install script did it for you. Go to any of your case directories,
start octave, an
Hi,
I think the install script did it for you. Go to any of your case directories,
start octave, and try to load the struct file,
type s=loadstruct("yourcase.struct"), if this works then you have it.
regards
Robert
On 28 March 2014 AM 12:25:07 Lawal Mohammed wrote:
Dear Developers
Dear Developers and Users,
I understand that STRUCTEDITOR need octave environment, which is working on my
system. The question is I don't know how to install the structeditor and I need
your help to do that.
In the readme.txt (/SRC_structeditor/doc), it says
*Compile fortran sources (SRC_*)
Dear Michael & Prof. Blaha,
The information you provided are really helpful. My doubt are clear now.
Thanks
Madhav
On Thu, Jun 27, 2013 at 4:30 PM, Peter Blaha
wrote:
> Exactly like this.
>
> And then: "look" at your structure (xcrysden or VESTA or ..), "count" the
> number of generated laye
Exactly like this.
And then: "look" at your structure (xcrysden or VESTA or ..), "count"
the number of generated layers, check if all atoms are there, .
On 06/27/2013 09:18 AM, Michael Sluydts wrote:
Hello Madhav,
The thickness of the slab will vary depending on the interplanar
distance
Hello Madhav,
The thickness of the slab will vary depending on the interplanar
distance for that surface. Usually you can do this more accurately by
using an expression based on the bulk lattice constants. For instance:
bulk = loadstruct(...)
surface = makesurface(bulk,1,bulk.a(3)/2,20.0)
wh
Dear Prof. Blaha,
Thanks.
Using x supercell, I could generate a 001 surface of Fe .
But my current case is for 111 surface with 5 layers which is difficult
to create using x supercell.
In my current structure, I need to create a vacuum of 20 Ang. on the fifth
layer.
So I was not sure whether
It is up to you, how "thick" (how many layers) you want to make your
slab. The thicker the better, but soon you will run out of computer power.
PS: For a (001) surface the programx supercell is probably easier
to use. There you would be asked for the number of cells along x,y,z
and with
Dear Robert and wien2k users,
I am creating a surface using structeditor program which required octave
enironment, I came across
sr=makesurface(s,n,ind,depth,vac)
which creates surface for a given unitcell
where: s input structure
n normal vector (in lattice
Hello Vishal,
Does tcsh work in your normal commandline?
Also make sure all your paths are set properly. And keep in mind that
showstruct will use xcrysden, so xcrysden will have to work too.
The paths are:
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PATH=$PATH:$WIENROOT:$ST
Dear All
I try to test ag.struct file for learn use of structeditor tool
I found following error
octave:1> s=loadstruct("ag.struct")
octave:2> showstruct(s),
sh: 1: tcsh: not found
octave:3>
Thanks and Regards
Vishal Jain
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Hi,
On 2012-06-21 19:40, Lucy Kiruri wrote:
> 3) s = loadstruct(Pb.struct)
This is the wrong approach as it doesn't take "Pb.struct" as a
string/filename but as a variable.
> I also tried s=loadstruct("Pb2.struct")
This is the correct approach (BTW: why do you have "Pb.struct" above,
and "Pb2.s
Do you really think anybody can help if you do not attach the struct file
(and the specific error/problem/what you want to do)
My first guess: the starting struct file is wrong.
Am 21.06.2012 19:40, schrieb Lucy Kiruri:
> Dear Slomski,
> I am have the same problem you had with wien2k while g
Dear Slomski,
I am have the same problem you had with wien2k while generating a slab. I
tried to check for responses but i didn't see any. below is the question am
referring too:
Dear d
x27;s PANACEA
?
?
?
?
From: Lucy Kiruri
To: wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, June 21, 2012 1:40 PM
Subject: [Wien] structeditor load struct problem with octave
Dear Slomski,
I am have the same problem you had
Dear developers and users of Wien2k,
during the workshop I have learned how to create a slab using the
supercell tool and structeditor tool written in octave. With supercell
everything works fine, but I need structeditor because the atoms "grow"
in [111] direction. The steps were quite clear an
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