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 are
Sorry, I forgot another important parameter. Try higher values of
SCF.ElectronicTemperature, this will also improve your convergence (this
really helps a lot, at the expense of results quality). Try using the
Methfessel-Paxton smearing function. I think that a second-order MP
polynomial should be
Dear SuiYang:
Your mixing parameter is too large
redata: New DM Mixing Weight = 0.2500
that's why (at least) you get no convergence.
Try to set
DM.MixingWeight.05
(or less), to begin with.
There are two important issues to consider:
1) in a large supercell, there is genere
+-- 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] http://www.home.uni-o
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 fo
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 increase
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