Hello everybody,
I am writing a program to read the *.HS file generated by the keyword
SaveHS.
However, I noticed that the *.HS file generated with the parallel
executable is different than the one generated with the serial executable
of Siesta. I can successfully validate the data read from the
Dear Kugan:
it looks quite different, indeed. If you don't know any algorithm
(like the White et al. for carbon nanotubes) to help you to write a
program to build the structure, you will have to do some hard ball and
stick modelling...
[]s,
Roberto
2008/1/25, navaratnarajah kuganathan <[EMAIL P
Dear Roberto
Thanks for your kind reply.The structure is slightly different.You can see the
model from this link
http://www.hydrogen.energy.gov/pdfs/review07/pdp_36_misra.pdf
regards
kugan
- Original Message
From: Roberto Sapiens <[EMAIL PROTECTED]>
To: SIESTA-L@listserv.uam.es
Se
Are they similar in structure with carbon or boron nitride nanotubes
(honeycomb cylinders)? If so, you can just generate a cabon nanotube
and manually replace the carbon atoms by the appropriate ones.
[]s,
Roberto
2008/1/25, navaratnarajah kuganathan <[EMAIL PROTECTED]>:
> Hi,
>
> Could you plea
Hi,
Could you please any one share how i can generate coordinates for TiO2
nanotubes?.Thanks in advance.
Sincerely
Kugan
Never miss a thing. Make Yahoo your home page.
http://www.yahoo.com/r/hs
Dear Siesta users,
Does anyone have optimized parametres to generate pseudopotentials for Cd, Zn
and S ?
Thanks a lot in advance.
Vikas Thakur
-
Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now.
Dear all!
I have tried to perform relaxation of big (591 atom) silicon system
(the surface with defects). This system has a gap ~ 0.6 eV (typical
for silicon), I got this gap during single diagon step. I used
following parameters for O(N) calculation:
ON.RcLWF 3 Ang
ON.ChemicalPotential F
ON.Ch
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