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
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
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
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
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
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
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 -
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
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
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
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
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
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
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
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