Dear Siesta users,
recently Andrei Postnikov wrote a small tutorial on Siesta
http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf
He wrote:
"one cannot a priori expect equally good performance of basis over
a large range of bond lengths and, say, pressures: as the pressure is
vary
> Dear Andrei,
> You said in your SIESTA-tuto that the frozen phonon calculations usually
> proceed after CG relaxation.
Dear Zhongli,
this is not obligatory, techniclly speaking, but any book on phonons
tells you how they are introduced from Taylor expansion arond
the equilibrium. So, this equi
> Dear Siesta users,
>
> recently Andrei Postnikov wrote a small tutorial on Siesta
> http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf
>
> He wrote:
> "one cannot a priori expect equally good performance of basis over
> a large range of bond lengths and, say, pressures: as the pr
Dear Andrei,
Thank you for your kind reply, and I shall have some tests
according your suggestion.
Best regards,
Zhongli
On 04/06/2009, apost...@uni-osnabrueck.de wrote:
>> Dear Andrei,
>> You said in your SIESTA-tuto that the frozen phonon calculations usually
>> proceed after CG relaxati
Dear Andrei,
>this seems to be a too "loosely defined" question;
>"will be Siesta accurate enough" with which basis, cutoffs etc.?
basis set DZP
mesh cutoff 200 Ry
I did test calculations for Si(100) (unreconstructed and unrelaxed) surface
energy in Siesta, the Esurf is very
close to published v
This "basis set completeness" problem is the basis set superposition error
(BSSE), which has been thoroughly studied in molecular calculations. All methods
based on atom centred basis sets suffer from it. It basically leads to an
artificial attractive force between atoms, because in a more compa
Dear all,
I am trying to compile parallel SIESTA 2, this is proving somewhat
difficult. I am getting an error message that I dont understand, see below
for my arch.make and the error msg. Any help in understanding this would be
greatly appreciated.
Thank you very much,
Paul.
My arch.make
Dear all,
I am trying to compile parallel SIESTA 2, this is proving somewhat
difficult. I am getting an error message that I dont understand, see below
for my arch.make and the error msg. Any help in understanding this would be
greatly appreciated.
Thank you very much,
Paul.
My arch.make
Hi,everyone
I have read the siesta-2.0.2 manual, and I wonder the ProjectedDensityOfStates.
The manual said that The block must be a single line with the energies of the
range for PDOS projection, (relative to the program's zero, i.e. the same as
the eigenvalues printed by the program), the peak
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