The output file shows that:
"outcell: Unit cell vectors (Ang):
16.6317150.000.00
0.00 16.6317150.00
0.000.00 16.631715"
It seems wrong again , I think.
FenHong
Dear all,
Thank you for your replay. Actually, I want to calculate absorption energy
for only one cubic, only one gold layer. My purpose is to compare the
viboration frequency difference between Siesta and another software. By the
way, The gold layer was constructed by VESTA, it is different from t
Dear Heiko Dumlich:
Thank you for your suggestions. I have checked the input file, it seems ok,
no spelling mistake and wrong structure. So what I should do is add *"%block
GeometryConstraints
position from 1 to 6 (This is the gold
number )
In fact,I did not freeze it. You mean it is necessary to freeze it when do
the calculation? But finally we should unfreeze it,right?
On Thu, Jan 14, 2010 at 12:25 PM, Christopher Rowan
wrote:
> Maybe you want to freeze the gold surface atoms?
>
> Chris Rowan
>
> 2010/1/13 Min Gao
s
> daniel.backl...@ttu.edu
> ________
> From: min gao [gaomin1...@gmail.com]
> Sent: Monday, January 11, 2010 9:35 PM
> To: siesta-l@uam.es
> Subject: Re: [SIESTA-L] the program run slowly, 3days 3 steps
>
> Hi，I donot know how to set the parall
Dear all,
I want to calculate the Au(111) 3X3 4layer structure. But It runs so slowly
that it costs 3 days for only 3 steps. I think maybe there is something
wrong in the input file. Can you help me to check it. I am not sure what
wrong it is. Thank you very much
--
Min Gao
Au3X3.fdf
, the GDIS still didnot
work! Is there anybody know the reason.
Thank you very much
Min Gao
Dear all,
I am learning the siesta now, while I still can not find a suitable software
to construct the surface. Most of the softwares are charged，so is there some
kind is free or cheap? what kind of software are you using for the siesta?
Thank you very much
Yours,
Min Gao
