Including the structure file would be helpful.
Oleg
On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" wrote:
> Dear User
> After relaxation, the Si 100 layer saturated with H is behaving like a
> metal. I am unable to find its reason or some wrong approach followed in my
> calculations. Could you pl
Thank you Oleg, the structure file is attached herewith.
On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel wrote:
> Including the structure file would be helpful.
>
> Oleg
> On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" wrote:
>
>> Dear User
>> After relaxation, the Si 100 layer saturated with H is b
Dear Rishi
Indeed, WIEN2K provides numbers with 4 digits however it does not mean that the
value is accurate up to 4 digits.
The accuracy will depend on:
- the convergence criteria you are using.
- the RMTÂ you are using. Indeed the magnetic moment for each atom is estimated
inside the muffin-ti
If you systematize your system you will have a much simpler problem;
Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged
the positions of the atoms above the plane and the equivalent atom below this
plane.
After this "sgroup" changed the structure to a simpler and mo
Sorry, I wanted to say "symmetrize"
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de delamora
Enviado: domingo, 19 de julio de 2015 02:56 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
If you systemat
In addition to that: The surface is truncated in a way that each Si has *two*
dangling bonds. Thus two H-atoms per one Si at the surface are needed to
passivate dangling bonds. I enclosed a sketch (I hope it will come through)
where the proposed changes are shown for one Si atom. Note that the H
One additional thing; the surface Si layer is closer to the second Si layer,
2.30A, compared to the distance between the two internal Si layers, 2.38A. This
may be the reason for the "surface conductivity".
This may be caused by the lack of the second H atom that would shorten the
Si-Si bond at
Dear all,
I want to plot band structure for my system through some high symmetry
kpoint path . I have generated the k-point mesh by taking the necessary
symmetry points by using xcrysden . But I do not how to use these generayed
points in wien2k for band structure calculation and the way to indicat
Dear Paresh,
Save the xcrysden kpoint file as xcrysden.klist. Then in w2web, task
section, select band structure window. In the symmetry pop-up, select "from
xcrysden" after that follow the standard procedure as given in UG.
Best regards,
On Mon, Jul 20, 2015 at 10:57 AM, Paresh Chandra Rout <
p
Thanks Alpa . I will follow your suggestion and reply back to you If any
problem occurs .
On Mon, Jul 20, 2015 at 11:10 AM, Alpa Dashora wrote:
> Dear Paresh,
>
> Save the xcrysden kpoint file as xcrysden.klist. Then in w2web, task
> section, select band structure window. In the symmetry pop-up
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