Re: [SIESTA-L] order-N method

I'm not sure that your system is actually big enough do that you can gain anything from linear scaling. Do you actually need O(N)? 2007/4/23, Mu J. Helien <[EMAIL PROTECTED]>: Dear siestausers, Is there anyone who has experience in using orderN method? I just want to calculate the total energy

Re: [SIESTA-L] order-N method

At a system size of 128 atoms, there is very little advantage in using the orderN method. On 4/23/07, Mu J. Helien <[EMAIL PROTECTED]> wrote: Dear siestausers, Is there anyone who has experience in using orderN method? I just want to calculate the total energy of a system consisting of 128 atom

[SIESTA-L] order-N method

Dear siestausers, Is there anyone who has experience in using orderN method? I just want to calculate the total energy of a system consisting of 128 atoms.But the SCF results vibrate siginificantly, then to an infinit value and can't converge. In the manual of siesta, it is said that we should

[SIESTA-L] SaveHS option

Hello Siesterers... I have been writing a subroutine to read the HS file and reconstruct the Hamiltonian and overlap matrices, and I noticed that in Siesta, the iohs subroutine that writes this file is called from inside the SCF loop. If Siesta does not read this file, is there a reason why to w

Re: [SIESTA-L] comparing total energies between programs

Marcos, You are correct that the local potential scheme is different between SIESTA and that typically used in a PW implementation. I took a look back at Figure 3 of the SIESTA method paper (on the website). It clearly shows that as the basis size increases from DZP, TZP, TZDP, TZTP, etc. the to

Re: [SIESTA-L] A question about local magnetic moment

Dear Marcos, It seems like a very nice idea, but doesn't PDOS depend strongly on the basis set, as well? I still think that the most reliable choice would be to work directly with the total spin density. 2007/4/23, Marcos Verissimo Alves <[EMAIL PROTECTED]>: This question has just come to dis

Re: [SIESTA-L] A question about local magnetic moment

This question has just come to discussion on the list in the last few days... Using the mulliken populations would be one way of doing it. Another would be to use Andrei Postnikov's tools for integration of charge density over atomic spheres. Yet another way would be to calculate the PDOS for each

Re: [SIESTA-L] A question about local magnetic moment

Hello Chahao Yes U can use and you can see the local magnetic momnet of each atom and at the end you can also see total magnetic momnet of your unit cell i.e Total spin polarization (Qup-Qdown) = Chaohao Hu <[EMAIL PROTECTED]> wrote: Is it right if only use the value of "SPIN-UP - S

Re: [SIESTA-L] A question about local magnetic moment

Mulliken populations are dependent on the basis set (see another discussion that takes place these days). Then, I guess that only the difference of total populations can be used in a strict sense, gibing you the total magnetization of the molecule or unit cell. For partial spin charges, this can o

Re: [SIESTA-L] A question about local magnetic moment

Is it right if only use the value of "SPIN-UP - SPIN-DOWN" in Mulliken population analysis? > Dear Siesta usrers, > > How to get the local magnetic moment of each atom in the clusters, molecules, > or solids using siesta code? > > Best regards, > C. H. Hu > >

Re: [SIESTA-L] Fwd: [SIESTA-L] net charge calculation

I cannot agree that observing the relative change in Mulliken charges instead of absolute values would be correct. I had experience that DZP showed transfer of charge from surface to molecule, while TZP showed the opposite (though the charge transfer itself was very smal - about 0.1e) Was thi

[SIESTA-L] A question about local magnetic moment

Dear Siesta usrers, How to get the local magnetic moment of each atom in the clusters, molecules, or solids using siesta code? Best regards, C. H. Hu

Re: [SIESTA-L] pw vs. localized basis and pseudopotentials

This is José M. Soler answer to this question: Dear Nichols: The basis set and the pseudopotentials are completely independent things: - If you have no l=d pseudo projector, but you use l=d basis functions, they will feel only the local part of the pseudopotential, exactly like in a PW program

Re: [SIESTA-L] innovative program

Dear Sirs Yes I use quantum mechanical simulations throughout the year along with my PhD students, so please send me some info about USPEX. Steve Dr S Bailey L & C IoP Branch Secretary Physics Department Lancaster University Lancaster, UK. LA1 4YB Tel. +44(0)1524592844

[SIESTA-L] innovative program

Dear Sir or Madam, As far as we know, you are working with a quantum-mechanical simulation, such as VASP, SIESTA or GULP. Therefor you might be interested in the software called USPEX. USPEX is a new program which was recently developed at the Swiss Federal Institute of Technology, ETH Zuric

Re: [SIESTA-L] comparing total energies between programs

Hi Nichols, While this would not be an authoritative answer to your question, I guess it would be possible to compare the total energies directly, even if you do not make the local potential exactly the same - there are articles on the siesta methodology (I do not remember the references now) in w

[SIESTA-L] comparing total energies between programs

Hi, Say that one was able to make everything identical (pseudpotential, local potential, k-poins, T_el, SCF tol, etc.) Is it possible to directly compare the total energies between SIESTA & PW code (e.g. ABINIT)? What should be used as a reference energy? Would binding energies between the two c

[SIESTA-L] pw vs. localized basis and pseudopotentials

Hi, This is a conceptual question about basis sets (pw vs. localized basis) and pseudopotentials as implemented in SIESTA. The best way to ask my question is by a very simple example. Consider Si where L = d states are important. In SIESTA, contributions from L= d states require L=d basis functi