Perhaps a more physical way to
look at things would be to use the maximally localized Wannier functions
(which are quite similar but have a more molecular meaning).
How exactly to do that?
Or you mean exactly looking at LDOS of some energy region?
On Tue, 5 Dec 2006, Vasilii Artyukhov wrote:
| Finally, a word regarding the k-point grids: although a dense k-point grid
| is essential for an adequate description of properties of metals, I don't
| think that denser grids could help you improve your SCF convergence, since
| the SCF equations
2006/12/4, Oleksandr Voznyy [EMAIL PROTECTED]:
I still haven't got any reasonable explanation from other people.
The only suggestion I hear many times that hybridization concept is
oversimplified and you need to think of molecular orbitals rather than
simple hybridization of atomic orbitals.
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED]
you can tune parameters : DM.MixingWeight and DM.NumberPulay
On 12/5/06, siesta88 [EMAIL PROTECTED] wrote:
Dear SIESTA users:
I used dzp atomic basis,160 ry meshcutoff ,30 Bohr kgrid cutoff to
calculate FePt system(see the pictures of my unit cell in attachment),
however, it seems to take
Dear SIESTA users:
I used dzp atomic basis,160 ry meshcutoff ,30 Bohr kgrid cutoff to calculate
FePt system(see the pictures of my unit cell in attachment), however, it seems
to take forever to converge with the SCF cycle. dDMax(around 1.0) stays far
beyond tolerence (0.1), and if I
Hi Marcos,
Thanks for your reply. I add the 4s into the valence as semicore--maybe
this is not correct. however the lattice constant is 3.8358 with an error 1%
comparing with the exp value, in fact, i am confused how to decide the valence
electron configuration. Do you mind sending
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