Hi all,
I have installed SIESTA on my macbook. Pls tell me how to run a job now.
Thanks,
Ghous
Hi all,
I have a question about the SaveHS option. I am doing a band structure and
PDOS calculation and find that when I set SaveHS to .True. in my *.fdf file,
the calculation doesn't converge. However, when I set SaveHS to .True. in my
*.fdf file, the calculation converges very quickly. I use SIE
I'm sorry for my fault, I find it at the last lines.
On Sat, Apr 2, 2011 at 3:28 PM, pietro bonfa wrote:
> I'm not an experienced user, but I think you should have a look at the
> last lines of input.bands,
>
> mine are like this:
>
> 0.00 'X'
> 0.831161 '\Gamma'
> 2.006600
Thank you very much. But I didn't find this notations in my input.bands
file, I'll recheck my input.fdf file.
Best regards,
Bin Shao
On Sat, Apr 2, 2011 at 3:28 PM, pietro bonfa wrote:
> I'm not an experienced user, but I think you should have a look at the
> last lines of input.bands,
>
> min
I'm not an experienced user, but I think you should have a look at the
last lines of input.bands,
mine are like this:
0.00 'X'
0.831161 '\Gamma'
2.006600 'M'
2.837762 'X'
3.668923 '\Gamma'
4.067576 'R'
with obvious meaning of the notation.
Best regards,
P
