Re: [SIESTA-L] About PDOS for 2p orbitals

No, I don't mean the LDOS, I'm speaking of localized molecular orbitals. Actually, I'm not sure about how much my advice is relevant for SIESTA, but in CPMD, the output of maximally localized Wannier functions is automated. I think that it is not the case with SIESTA, it just outputs your MOs, and

Re: [SIESTA-L] About PDOS for 2p orbitals

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?

Re: [SIESTA-L] Why it is so hard to converge with 32 atom unit cell.

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

Re: [SIESTA-L] Why it is so hard to converge with 32 atom unit cell.

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

Re: [SIESTA-L] Why it is so hard to converge with 32 atom unit cell.

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

Re: [SIESTA-L] About PDOS for 2p orbitals

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.

Re: [SIESTA-L] Why it is so hard to converge with 32 atom unit cell.

+-- 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

Re: [SIESTA-L] Why it is so hard to converge with 32 atom unit cell.

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

[SIESTA-L] Why it is so hard to converge with 32 atom unit cell.

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

Re: [SIESTA-L] electron phonon coupling

Jian, Many years ago I did this for the special case of fullerene superconductors where one only needs q = 0. If phonons with q > 1/L (where L is the unit cell length) are important, than you will also be in trouble because there is no linear response in SIESTA. To properly compute the matrix el

Re: [SIESTA-L] HELP-- the pseudopential for Rh

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 you