On Tue, 21 Nov 2006, marcel wrote:
| Dear All,
|
| I'm doing some test calculations on bulk hexagonal CdSe. I want to calculate
| the phonon dispersion.
| (Im using the version of T. Archer, for LO-TO splitting and include BC in my
| Siesta calculation.
| The dielectric constants I use are from l
On Tue, 21 Nov 2006, Chu Chun FU wrote:
| Dear Postnikov,
|
| I could but, I didn't since in principle the result should not depend on the
| atom label ordering...
|
| Chu Chun
Dear Chu Chun,
What I mean is, if you for instance always set initial spin for type 2 only:
if your type 2 is Fe it
Dear All,
I'm doing some test calculations on bulk hexagonal CdSe. I want to
calculate the phonon dispersion.
(Im using the version of T. Archer, for LO-TO splitting and include BC in my
Siesta calculation.
The dielectric constants I use are from literature on measurements. )
I get perfect ac
Dear Postnikov,
I could but, I didn't since in principle the result should not depend
on the atom label ordering...
Chu Chun
Andrei Postnikov wrote:
On Tue, 21 Nov 2006, Chu Chun FU wrote:
| Dear All,
|
| We are studying the FeCu system with Siesta and we have found some problems
| r
Dear Andrei,
Excuse me, I mean I did not set explicitly in any casethe InitSpin of
the system.
Chu Chun
Andrei Postnikov wrote:
On Tue, 21 Nov 2006, Chu Chun FU wrote:
| Dear All,
|
| We are studying the FeCu system with Siesta and we have found some problems
| related to the
| labels (1
On Tue, 21 Nov 2006, Chu Chun FU wrote:
| Dear All,
|
| We are studying the FeCu system with Siesta and we have found some problems
| related to the
| labels (1 or 2) asigned to each chemical species.
|
| For example when considering the system containing 1 Fe atom and N-1 atoms of
| Cu with BCC
Dear Salvador,
Thank you , actually I have made the changes in the atomic coordinate
block accordingly, exactly as you said.
Chu Chun
Salvador Barraza-Lopez wrote:
Hello Chu,
The issue here is when you change the ordering on the
Chamicalspecies block, you are changing the atomic species al
Hello Chu,
The issue here is when you change the ordering on the
Chamicalspecies block, you are changing the atomic species also in your
coordinate set. Did you leave the coordinates unchanged?
For instance, if an atom with coordinates
X Y Z 1
was assigned to species 1, then by renaming the
Dear All,
We are studying the FeCu system with Siesta and we have found some
problems related to the
labels (1 or 2) asigned to each chemical species.
For example when considering the system containing 1 Fe atom and N-1
atoms of Cu with BCC
structure (e.g. N = 54), the results (total energy a
On Tue, 21 Nov 2006, SuiYang wrote:
| Dear SIESTA users:
| I have used SIESTA to study the property of FePt systems.Here I have a
question about the atomic forces SIESTA calculated:
| When I am calculating the FePt unit cell(including 4 atoms) with its lattice
constant around 4 ang.The correspon
Dear Users,
Hi, can some body tell me how to choose the
Optical.Broaden value in the calculation of the
imaginary part of epsilon apearing in *.EPSIMG file,
in the case of clusters?
Thanks.
_
Dear SuiYang,
> I have used SIESTA to study the property of FePt
systems.Here I have a
> question about the atomic forces SIESTA calculated:
> When I am calculating the FePt unit
cell(including 4 atoms) with its
> lattice constant around 4 ang.The corresponding
atomic forces are around
> 0.02 eV/a
Dear SIESTA users:
I have used SIESTA to study the property of FePt systems.Here I have a question
about the atomic forces SIESTA calculated:
When I am calculating the FePt unit cell(including 4 atoms) with its lattice
constant around 4 ang.The corresponding atomic forces are around 0.02
eV/ang.
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