Dear sir Gerhard
Please guide me what to change in the NiO_new.inst file, I am sorry to say
I don't know.
With best regards
sikander
On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard fec...@uni-mainz.de
wrote:
why did you continue after the program told you:
You have to change your atomic
Dear Delamore and Oleg
Thank you very much for your kind suggestions.
@Delamore: The attached structure is in fine symmetry and I am trying this
for further calculations and will update once done with the calculations.
@Oleg: I understood your point. Dangling bonds and less than required Si-Si
why did you continue after the program told you:
You have to change your atomic configuration in NiO_new.inst
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
I think the problem, to be quite honest with you,
is that you have never actually known what the question is.
This discussion appears to be useful, and hopefully the structures people
are sending will help.
That said, there is one deeper issue with this thread. If the intent is to
calculate a thin hydrogen terminated silicon layer for which there is
experimental data then the model(s) are reasonable. It
Here I send a possible structure, but it needs optimization.
Pablo de la Mora
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad
sajja...@gmail.com
Enviado: lunes, 20 de julio de
The format of the xcrysden.klist file that you attached seems not fine.
It looks like you might have selected in the top menu of XCrySDen
Tools-k-path Selection and saved it in .kpf format.
You need to click the Generate k-mesh using XCrysden button in w2web
or select in the top menu of
R lattice spacegroups are specified in WIEN2k (using StructGen) with
mixed settings, where the lattice parameters (lattice constants and
angles) should be entered in the hexagonal setting while the
nonequivalent atomic positions should be entered in the rhombohedral
setting [1,2].
If you
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