Hello Sridhar
You have 25 coordinates.
Javad
On Fri, 13 Feb 2009, Sridhar Neelamraju wrote:
Hello all,
I have just started using Siesta. I am attaching my input file. My
system is basically an organic molecule with gold clusters on either
side (27 atoms in
total) and I want to do a PDOS
Hi Ruslan
you can use the old .DM file to make and it will converge within couple of
iteration. Though it still take while to produce the results.
add in your output
DM.UseSaveDM .true.
and include the old SystemLabel.DM in the same directory in which you are
running your
wrote:
Dear Javad,
If your system has non collinear spin then there is a bug in the code
and it doesn't save the PDOS. I don't have a patch, but I could try to
provide one.
Best regards,
Eduardo
On 04/11/2008, at 10:03, Javad Hashemi wrote:
Dear SIESTA users
Hello
I am calculating PDOS
Hi Johnny
As it says in the .EIG file after the fermi energy(so it will be second
line of the file) insert the values in a single line for example:
-6.1655(Fermi energy which is the first line)
0.1 1000 -5 5 (peak width, number of points, Emin and Emax)
you can change the peak width if
Hi Edan
Thanks for your help
Javad
On Tue, 21 Oct 2008, Edan Scriven wrote:
Javad,
The code is converting your lattice vectors from Angstroms to Bohrs (watch
out for this with things like nuclear positions too). I don't know what's
going on with your recompiled grid2cube problem, but on
Dear SIESTA users,
Hello and good day!
I am trying to get the isosurface of a nanotube usind grid2cube tool and
LDOS.
The problem is that I am getting wrong values for my unit-cell vectors
like
75.58907511097422 0.000 0.000
0.000
Dear Zhiyong
I haven't done anything about the optical properties unfortunately and I
can't help you with that.
Cheers
Javad
On Fri, 26 Sep 2008, zhiyong wang wrote:
Dear Javad:
I have a problem about the computing of optical property,if I set some
parameters about the optical
7 matches
Mail list logo
