Dear Nick,
Thanks very much for your reply.
I saw in the manual of ATK that the iterative method is faster than the
direct method.
With best regards,
Guangping Zhang
On 2016/4/15 21:17, Nick Papior wrote:
Dear Guangping,
2016-04-09 11:21 GMT+02:00 Guangping Zhang <mailto:zgp...@126.
the self
energy, which is faster than direct method.
Does anyone know which method is used in current TranSIESTA?
With best regards,
/Guangping Zhang
Dear Nick,
Thanks very much for your reply. I think only numerics can interpret
this. I have double checked the system and the parameters used.
With best regards.
/Guangping Zhang
On 2015/12/31 19:22, Nick Papior wrote:
It may very well be numerics. Zero can be difficult to fully capture
Dear Nick,
Can you inform how the way gate-bias is considered in the next release
of TranSIESTA so that TranSIESTA users can have an overview of this
functional in advance.
Thanks so much.
Guangping Zhang
On 2015/7/26 21:13, Nick Papior wrote:
I cannot say for sure, I hope before the
Dear SIESTA users,
I now calculate molecule A and then the other calculation putting
molecule A on a metal surface. I do the PDOS for molecule A in both
calculations. If I want to see how the PDOS evolute after absorbing on a
surface, I need to compare the PDOS of molecule in both cases.
1.
,
/Guangping Zhang
On 2015/5/4 13:16, Eliya Asmani wrote:
Dear all
I calculated imaginary part of dielectric function for a metal cluster
with different radius 0.5, 1 and 1.5 nm. As you know in the siesta for
open system, supercell should be determined. My results are dependent
on size of supercell and
Dear Sauluck,
There is only interband contribution to eps for a system with energy
gaps. However, for metal clusters with specific size, the energy gap is
so small between the HOMO and LUMO energy levels. So, how to account the
intraband contribution in this case in SIESTA?
Kind regards,
/G
noble
metals. Phenomenological description is an approximation. This is what
I meant.
On Tuesday, April 28, 2015, Guangping Zhang <mailto:zgp...@126.com>> wrote:
Dear Pu Zhang,
As far as I know, the Drude term in SIESTA is omega_p*omega_p, and
the Drude contribution to
;
Phone: +86 18871860394
On Mon, Apr 27, 2015 at 9:34 PM, Guangping Zhang <mailto:zgp...@126.com>> wrote:
Dear Eliya,
For a cluster, I think there is no energy bands, therefore no
intraband transition.
/Guangping
On 2015/4/27 14:43, Eliya Asmani wrote:
Dear
sorry! What is your mean about "Drude term is only for a
system with at least one dimension periodical" you mean the Siesta
code can't calculate for cluster system or Drude term is not important
in cluster system?
Eliya
On Mon, Apr 27, 2015 at 4:21 PM, Guangping Zhang <mailto
Dear Eliya,
I think you do not need to include the Durde term for a cluster
calculation. The Drude term is only available for a system with at least
one dimension periodical.
Kind regards,
/Guangping
On 04/27/2015 12:44 PM, Eliya Asmani wrote:
Dear user
I want to calculate real and imagin
Hi Dexi,
I suspect your job converged to a very bad position. You can see this
from the SCF charge of this system.
TranSiesta: Qsol,Qtot: NaN 792.000 1.000
Normally, Qsol and Qtot should very close to each other. So you can have
a look at the Mulliken population of the siesta run whic
20
atoms along x and y is also frozen, but they can move separately along z
direction, that is to say, the displacement along z direction for each
of the 20 atoms would most probably not the same.
Best regards,
Guangping Zhang
On 2015/3/3 3:05, 邵德喜 wrote:
Dear teacher Zhang and Nick
Maybe
OK. Now I admit that this is from another unknow reasion.
/Zhang
2015-01-27
Guangping Zhang
发件人：ali lahmer
发送时间：2015-01-27 13:46
主题：Re: [SIESTA-L] LDAU calculation run with problem
收件人："siesta-l"
抄送：
Dear Zhang
thank you for your suggestions
so to be clear, the calculation f
worth to try is
use use less cores to run this job, this also can reduce the memory consuming.
Hope this helps.
/Zhang
2015-01-27
Guangping Zhang
发件人：ali lahmer
发送时间：2015-01-27 09:22
主题：Re: [SIESTA-L] LDAU calculation run with problem
收件人："siesta-l"
抄送：
Dear Zhang
thank you ver
Tryto use computers with large memory. Optical calculation needs much more
memory than scf. Or reduce the k size for optical calculation.
This would most solve your problem.
原始邮件
发件人：ali lahmer
时间：周一 1月26日 12:46
收件人：siesta-l@uam.es
主题：[SIESTA-L] LDAU calculation run with prob
instruction on how to install or use it can be
found here
http://sourceforge.net/apps/mediawiki/inelastica/index.php?title=Main_Page.
Hope it can be useful.
GuangPing
2013-05-21
Guangping Zhang
发件人：Nick Papior Andersen
发送时间：2013-05-21 01:48
主题：Re: [SIESTA-L] Eigenvectors of
? Can you give
some suggestions?
Best
Guangping
2013-01-17
Guangping Zhang
发件人：Herbert Fruchtl
发送时间：2013-01-17 18:51
主题：Re: [SIESTA-L] Is it appropriate to use a same basis set for a junction when
it is stretched?
收件人："siesta-l"
抄送：
Dear Guangping,
BSSE always occurs to some e
geometry optimization.
I intend to mean that in the elongation of the molecular junction, the center
of each basis orbital is changed, is there some issues to take care of for this.
Thanks for your suggestion.
Best
Guangping
2013-01-17
Guangping Zhang
发件人：Herbert Fruchtl
发送时间：2013-01-16 17:37
moleuclar junction? Can this affect the
energy? Can the energies be compared between different stretch?
Any advice is welcome.
Guangping
2013-01-16
Guangping Zhang
are also
parallelized?
(4) Whether the output data for AtomPDOS and COOP are averaged over the
k-points?
Please give some hints and instructions.
Best regards.
Guang-Ping
2012-11-01
Guangping Zhang
some advice.
best
Guang-Ping
2012-11-01
Guangping Zhang
发件人：Alberto Garcia
发送时间：2012-10-31 18:14
主题：[SIESTA-L] Enhancements to the TranSiesta/TBTrans code
收件人："http://www.uam.es/siesta Siesta Self-Consistent DFT LCAO
program"
抄送：
Dear Siesta users,
A number of enhanceme
). However, the lost phase for each Hij is different.
So I think the two k-denpendent Hamiltonian from setupkham2.F and diagk.F are
different.
Can anyone give some hint on the doing in setupkham2.F?
Best regards.
Yours
Guangping Zhang
PS: some relevent codes:
1. From diagk.F:
Saux
Best
Guang-Ping Zhang
2012-04-20
Guangping Zhang
发件人：Khan Muhammad
发送时间：2012-04-20 09:35
主题：[SIESTA-L] How to obtain the eigestates of channel in transport calculation
收件人："siesta-l"
抄送：
Dear Siesta users,
I am interested in transport properties of CNTs with perturbed c
the results by e/h.
Guangping
2012-04-13
Guangping Zhang
发件人：Juan Manuel Aguiar
发送时间：2012-04-12 22:52
主题：[SIESTA-L] IV characteristics
收件人："siesta-l"
抄送：
Dear Siesta Users,
I have a very simple question for those regular users of transiesta
and tbtrans: for plotting IV characteris
Dear Nick,
Thanks for your replies very much.
Maybe if I concern the energy, I should add an additional convergence criteria:
DM.Require.Energy.Convergence and DM.Energy.Tolerance.
With best regards
Guangping
2012-03-25
Guangping Zhang
发件人：Nick Papior Andersen
发送时间：2012-03-25 15:53
主题
fourth decimal, it need hundreds of
thousand accumulation to achive such a differece.
Best regards
Guangping
2012-03-25
Guangping Zhang
发件人：Ray Sheppard
发送时间：2012-03-25 09:53
主题：Re: [SIESTA-L] results denpend on the number of core using
收件人："siesta-l"
抄送：
Lets try again.
On 3/24
KS energy of a single point DFT calculation and the KS energy of a
molecular dynamics should be the same for the same structure. Am I right?
Any suggestions will be regarded.
Best
Guangping
2012-03-24
Guangping Zhang
ntribution to the Hamiltionian from synthetic atom nucleus, only providing a
static charge (positive or nagetive)?
Best regards.
Guangping
2012-03-23
Guangping Zhang
发件人：Oleksandr Voznyy
发送时间：2012-03-23 04:24
主题：Re: [SIESTA-L] H+ in a crystal
收件人："siesta-l"
抄送：
ATM can generate th
results than SIESTA.
Best
Guangping
2012-02-17
Guangping Zhang
发件人：Fen Hong
发送时间：2012-02-17 11:25
主题：[SIESTA-L] phonon calculation error
收件人：siesta-l
抄送：
Dear Siesta developers and users,
Is it possible to only calculate part of system?
I am going to calculate phonon frequency of part of
t the same
time, I think different initial guess for the NEGF may result in different
convergence points.So the initial guess is also a very improtant factor.
You can have a try with siesta-3.1
Best
2012-02-03
Guangping Zhang
发件人：ngarcia
发送时间：2012-02-03 20:26
主题：[SIESTA-L] SIESTA
: 75 -13499.1657 -13499.1650 -13499.1650 0.0001 -4.1494
The total charge in the scattering region after the iterations is different.
One is 432.320 e and the other is 434.008 e.
Best
2012-02-03
Guangping Zhang
发件人：ngarcia
发送时间：2012-02-03 20:26
主题：[SIESTA-L] SIESTA-L Strange
Dear Yunpeng,
I think "2*Rmax < L" is not include in the manual, but it can be found on the
ATK website.
I think if you use SIESTA and TranSIESTA, the cutoff radius for atoms can be
easily found in the standard output.
Best
2012-01-20
Guangping Zhang
发件人：Yunpeng Wang
发送
Dear Gomes Rocha,
The K-points in the transvers direction for electrodes and the scattering
region should be exactly the same.
Best
2012-01-20
Guangping Zhang
发件人：Gomes Rocha
发送时间：2011-11-28 23:17
主题：[SIESTA-L] Transiesta problems
收件人：siesta-l
抄送：
Dears,
I have problems in running
discussed.
I agree what have been discussed on the max radii of the orbital and the length
of the unitcell of the electrode.
Best
Guangping
2012-01-20
Guangping Zhang
发件人：Riccardo Rurali
发送时间：2012-01-06 03:37
主题：Re: [SIESTA-L] Transiesta: length of electrode unit cell
收件人：siesta-l
抄送
spectrum.
Best
2012-01-20
Guangping Zhang
发件人：David Egger
发送时间：2012-01-17 20:24
主题：[SIESTA-L] Transiesta: NLine parameter
收件人：siesta-l
抄送：
Hi everyone,
now I'm really puzzled with that Nline (or NumLine) parameter in transiesta
calculations. Let me quote the m
rodes then you can without worry use the option
"TS.TriDiag T". Usually, a much faster performance and good convergence will be
seen and the results between with or without this option are hardly any
difference.
Please feel free to comment on all what I have said.
Guangping
2012-01-
e point out if I am wrong.
Guangping
2012-01-08
Guangping Zhang
发件人：Yunpeng Wang
发送时间：2012-01-06 10:54
主题：RE: [SIESTA-L] Transiesta: length of electrode unit cell
收件人：siesta-l
抄送：
As the manual said, the length of electrode unit cell L should satisfy 2*Rmax <
L, where Rmax is maxi
s that mean there is not any
interactions between the nearest unitcells? That is definitely not. So I
wondering what their exact meaning. I have searched much, but have few results.
Thanks
Best
2012-01-05
Guangping Zhang
发件人：Yunpeng Wang
发送时间：2012-01-05 23:16
主题：RE: [SIESTA-L] T
Guangping Zhang
file is an unformatted file, the position and
velocity is output to the standard file following 'istep, xa, va :' just above
the beginning of a new step.
Hope it helps.
Guangping
2011-10-25
Guangping Zhang
发件人: "Guangping Zhang"
发送时间: 2011-10-25 16:05
主 题: Re: [SIESTA-
en the .MD file will be a ASCII formatted huam readable file.
Hope helps.
Guangping
2011-10-25
Guangping Zhang
发件人: Surjeet Chandel
发送时间: 2011-10-25 15:26
主 题: [SIESTA-L] problem in reading .MD file
收件人: zgp...@126.com
抄 送: siesta-l@uam.es
dear sir,
with the help of the file which you ha
2011-10-24
Guangping Zhang
发件人: Surjeet Chandel
发送时间: 2011-10-24 14:55
主 题: [SIESTA-L] how to read MD file
收件人: siesta-l@uam.es
dear siesta users
I want to know the value of position and time at every time step. For this
there is a problem in reading .MD file.How to read this file.
thanks
Please help me out this quesiton.
Best
Guangping
2011-10-05
Guangping Zhang
发件人: "Guangping Zhang"
发送时间: 2011-10-02 19:21
主 题: Re: Re: Re: [SIESTA-L] MD simulation in SIESTA
收件人: "siesta-l"
Dear Bartek and Yun-Peng,
First thanks for your suggestions.
I wa
see this process. Yun-Peng suggest me to do a
constant temperature simualtion, and the temperature is under going. I wonder
if I use a constant temperature simulation, I can not see this process.
Thanks for your instructions.
Best wishes
Guangping
2011-10-02
Guangping Zhang
发件人: Bartek
and need not to be the same temperature (so why we call Nose MD the
constant temperature MD?) And can you explain me the role of MD.NoseMass? I
have no idea just from the manual.
Thank you in advance.
Best wishes.
Guangping
2011-10-02
Guangping Zhang
发件人: Yunpeng Wang
发送时间: 2011-10-01
ensembles.
I wonder whether the choose of different ensembles has obvious effect on the
results?
And which method is the best one for my system?
Please give some instructions and comments.
Thanks in advance.
Best
Guangping
2011-10-01
Guangping Zhang
question is positive, then how to analyze the
trajectories to find the most frequent configurations (or the configuration
population)?
Any hints and suggestions or comments will be welcome.
Thanks in advance.
Guangping Zhang
2011-09-27
Guangping Zhang
发件人: "Guangping Zhang"
发送时间:
Dear siesta users:
I wonder to know, when we finish the molecular dynamics in SIESTA, how can we
get the configuration population from the trajectory?
Any hits will be appreciated.
Best wieshes.
Guangping
2011-09-26
Guangping Zhang
Dear Yunpeng
That is if I know the whole H of the system, H={H11,H12,H21,H22}, then I can
use your equations to calculate the self energy?
Best
2011-09-06
Guangping Zhang
发件人: Yunpeng Wang
发送时间: 2011-09-06 21:11
主 题: Re: Re: Re: [SIESTA-L] How to compute the coupling energy or
.
So any suggestions on how to compute the self energy of the subsystem of a
whole system?
Best
Guangping Zhang
2011-09-06
Guangping Zhang
发件人: Yunpeng Wang
发送时间: 2011-09-06 20:40
主 题: Re: Re: [SIESTA-L] How to compute the coupling energy or interaction in
SIESTA
收件人: siesta-l@uam.es
subsystem.
Thanks
Guangping
2011-09-06
Guangping Zhang
发件人: Yunpeng Wang
发送时间: 2011-09-06 20:12
主 题: Re: [SIESTA-L] How to compute the coupling energy or interaction in SIESTA
收件人: siesta-l@uam.es
Hi:
I do not think Hamiltonian is the good way to treat this kind of interaction. I
atom 1 and the subsystem using the self-consistented Hamiltonian of the whole
system. Or is there any way to achive my aim?
Any adivce is welcome.
Guangping Zhang
2011-09-06
calculation?
Thanks very much
Yours
Guangping
2011-09-01
Guangping Zhang
发件人: Alberto Garcia
发送时间: 2011-09-01 16:00
主 题: Re: [SIESTA-L] about the polarized orbital when doing basis optimization
收件人: "http://www.uam.es/siesta Siesta Self-Consistent DFT LCAO program"
Hello,
A ha
1.000
%endblock PAO.Basis
the siesta always complains the following:
Split-norm parameter is too small, (degenerate 2nd zeta): 0.15
ERROR STOP from Node:0
However, 0.15 for the split-norm is the default one.
Can anyone help me?
Thanks in advance.
Guangping Zhang
2011-08-30
d find the best Lattice constant or use the experimental Lattice
constant during the basis optimization?
Thanks in advance!
Guangping
2011-08-30
Guangping Zhang
Dear Hongyi,
Thanks for your reply.
Best.
Guangping
2011-08-03
Guangping Zhang
发件人: Hongyi Zhao
发送时间: 2011-08-03 18:00
主 题: Re: [SIESTA-L] About k_sampling
收件人: siesta-l@uam.es
On 08/03/2011 04:18 AM, Guangping Zhang wrote:
> Dear Hongyi,
> Thank you very much for you reply
.
Best
Guangping
2011-08-03
Guangping Zhang
发件人: Hongyi Zhao
发送时间: 2011-08-03 14:05
主 题: Re: [SIESTA-L] About k_sampling
收件人: siesta-l@uam.es
On 08/02/2011 11:12 PM, Guangping Zhang wrote:
> Dear Siesta users:
> I now have a puzzle on the k point sampling.
> Before, I usually us
ed in real space lattice vectors or
in reciprocal space vectors or just in cartesian coordinates?
Any reply will be appreciated.
Best
Guangping
2011-08-03
Guangping Zhang
.
Best
Guangping
2011-07-29
Guangping Zhang
发件人: lily zheng
发送时间: 2011-07-29 00:23
主 题: Re: [SIESTA-L] quick questions about XYZ file
收件人: siesta-l@uam.es
Thanks Roland,
But when there is no such line , Molekel could not open it up to see the
structure for CH4 which has not the first two
Dear Anjana,
tbtrans can only parallel over k-points. That is to say, the Nodes you used
should be less than the k-points you used.
Please refer to page 99 of the manual, there is some comment on this issue
under the option "TS.TBT.Npoints" .
Best.
Guangping
2011-07-28
Guang
Dear Jan,
As far as I know, if you just want to calculate the transmission spectrum, that
is ok.
In addition, if you want to speed up, you can use tbtrans in TranSIESTA
package, tbtrans can parallel over k points.
Guangping
2011-07-22
Guangping Zhang
发件人: Jan Sommer
发送时间: 2011-07-22
I think you can find them in the standard output if you set the value of
Mulliken pop to 1.
2011-07-21
Guangping Zhang
发件人: Hongyi Zhao
发送时间: 2011-07-21 21:42
主 题: Re: [SIESTA-L] The meaning of 2Pdxz, 2Pdxy, 2Pdx2-y2, and so on.
收件人: siesta-l@uam.es
On 07/15/2011 11:22 AM, Hongyi
Dear Jan,
I think PyTBT can not work in parallel.
Guangping
2011-07-19
Guangping Zhang
发件人: Jan Sommer
发送时间: 2011-07-18 23:58
主 题: [SIESTA-L] is pyTBT parallel
收件人: siesta-l@uam.es
Dear all,
is pyTBT of the Inelastica package able to compute in parallel mode?
And if so, does it
Guangping Zhang
发件人: Hongyi Zhao
发送时间: 2011-07-14 21:20
主 题: Re: [SIESTA-L] The meaning of 2Pdxz, 2Pdxy, 2Pdx2-y2, and so on.
收件人: siesta-l@uam.es
On 07/14/2011 08:11 PM, Guangping Zhang wrote:
> Dear Hongyi,
> I think the P of 2P means that is a polarized oribital which belongs
Dear Hongyi,
I think the P of 2P means that is a polarized oribital which belongs to n=2.
Best
Guangping
2011-07-14
Guangping Zhang
发件人: Hongyi Zhao
发送时间: 2011-07-14 20:05
主 题: [SIESTA-L] The meaning of 2Pdxz, 2Pdxy, 2Pdx2-y2, and so on.
收件人: siesta-l@uam.es
Hi all,
I let siesta
.
Guangping
2011-06-21
Guangping Zhang
发件人: "Guangping Zhang"
发送时间: 2011-06-13 15:09
主 题: [SIESTA-L] Unexpected results from TranSIESTA：the use of TS.TriDiag option
收件人: "siesta-l@uam.es"
Dear TranSIESTA users:
I have encoutered a question about the use of TS.TriDiag optio
Guangping Zhang
发件人: "Guangping Zhang"
发送时间: 2011-06-14 09:00
主 题: Re: Re: Re: [SIESTA-L] TS.BufferAtomsRight option
收件人: "siesta-l"
Dear Kemal,
The buffer region consists of two layers of atom whoever the electrode unitcell
consists of 3 layers.
The charge of the electro
.
Can you please give some advice?
Best
Guangping
2011-06-14
Guangping Zhang
发件人: Kemal Bagci
发送时间: 2011-06-13 22:52
主 题: Re: Re: [SIESTA-L] TS.BufferAtomsRight option
收件人: siesta-l@uam.es
Ah, my bad. I mixed the numbers.
However, let me ask you: Your buffer region is how large? Is it
is the initial total charge of the system for the TranSIESTA run,
and Qsol is the charge of the system during iterations (I think Qsol should
exactly equal to Qtot if the screening part is large enough. The charge (or the
states) should not change. ).
Yours,
Guangping
2011-06-13
Guangping
total charge in TranSIESTA run should be 1510 (1744-11*24). But it gives
TranSiesta: Qsol,Qtot: 1774.092 1774.0001.000
Is there something wrong or there is something I misunderstand?
Please give some advice or some comments.
Best
Guangping
2011-06-13
Guangping Zhang
something to take care when using the TS.TriDiag option?
(2): Is there someone experienced in the use of this option, please give some
advice on how to use it.
Best
Yours,
Guangping
2011-06-13
Guangping Zhang
Dear Peter,
Thanks for your reminder.
That's very useful for me.
Best
Guangping
2011-05-23
Guangping Zhang
发件人: Peter Koval
发送时间: 2011-05-23 17:33
主 题: Re: Re: Re: Re: Re: Re: [SIESTA-L] reconstruct the wavefunctions
收件人: siesta-l@uam.es
Dear asking person,
please, consider
Dear Kuilin,
I think you are right. I think in siesta, the r^l part is multiplied to the
Y_lm not in the radial part.
Thank you very much.
Best
Guangping
2011-05-23
Guangping Zhang
发件人: kuilin lu
发送时间: 2011-05-22 23:24
主 题: Re: Re: Re: Re: Re: [SIESTA-L] reconstruct the wavefunctions
momentum) before we multiply
the radial part R_nl.
Best
Guangping
2011-05-22
Guangping Zhang
发件人: kuilin lu
发送时间: 2011-05-21 23:42
主 题: Re: Re: Re: Re: [SIESTA-L] reconstruct the wavefunctions
收件人: siesta-l@uam.es
Dear Guangping Zhang,
I do not know what your "a subspace of a s
matrix element of an operator, whether we use the Py like basis orbital or
Y_lm like basis orbial.
I see the coefficients in WFSX are for Py like orbitals, and the Mulliken
population is also for Py like orbitals.
Any advice is welcome.
Guangping
2011-05-21
Guangping Zhang
发件人: "Guan
In addition, I know in the .ion files, there are the radial part of the basis
orbitals for each n and l.
And where to find the spherical harmonics part? Do we need to construct them by
ourselves?
Best
Guangping
2011-05-20
Guangping Zhang
发件人: "Guangping Zhang"
发送时间: 2011-05-
Guangping Zhang
发件人: Riccardo Rurali
发送时间: 2011-05-20 01:26
主 题: Re: [SIESTA-L] reconstruct the wavefunctions
收件人: siesta-l@uam.es
If by "reconstructing the wavefunctions" you mean spatially represent them, you
should check the manual of the Denchar utility (in the Util directo
Dear siesta users:
Is there anyone who ever succeeded in reconstructing the wavefunctions based on
the coefficients of atomic orbitals.
Could anyone share the experience or give some guides on how to realize this.
PS: To do this, only use the radial part of each basis orbital is enough? If
not
Dear SIESTA users:
I want to create a cube file since now I have get a suit of coefficients for
each molecule orbital on each basis orbital. I wonder how to get the basis
orbitals.
I only know each basis orbital consists of the radial orbital part and the
spherical harmonics part.
How to I
Dear Marty,
Thanks a lot.
This archive is so early that I did not find it.
It is useful.
Best
Guangping
2011-05-10
Guangping Zhang
发件人: Marty Blaber
发送时间: 2011-05-10 00:52
主 题: Re: Re: Re: [SIESTA-L] Possible reasion for the negative PDOS in TranSIESTA
收件人: siesta-l@uam.es
Dear All
Dear YunPeng,
In addition to last reply, the smearing is only use in the DFT-NEGF
self-consistent process. In the TBtrans run where the PDOS is actually done,
the smearing also a Fermi-Dirac function but with a rigid step function (0 K).
Best
Guangping
2011-05-09
Guangping Zhang
发件人
Dear Yunpeng,
I use Fermi-Dirac function to do the smearing and the smearing is about 25 meV
(~300 K). Does this lead to it?
Thanks.
Guangping
2011-05-09
Guangping Zhang
发件人: Yunpeng Wang
发送时间: 2011-05-09 15:09
主 题: Re: [SIESTA-L] Possible reasion for the negative PDOS in TranSIESTA
收件
E_fermi(R,V)=E_fermi(R,0)-1/2V.
Best
Guangping
2011-04-23
Guangping Zhang
发件人: janakiraman balachandran
发送时间: 2011-02-25 06:41
主 题: Re: Re: [SIESTA-L] Question on TRANSIESTA NumUsedAtoms and atoms in the
scattering region
收件人: siesta-l@uam.es
Dear All
I have a question regarding
at 8:06 AM, Guangping Zhang wrote:
Hi,Ram
Try to use 3.0-rc2 or 3.0-beta. On my computer, both of them run fine. Maybe
there is a bug in 3.0-rc1 in using SuperCell block, I am not sure. I do not use
3.0-rc1.
Guangping
2011-04-19
Guangping Zhang
发件人: janakiraman balachandran
发送时间: 2011-04-
Hi,Ram
Try to use 3.0-rc2 or 3.0-beta. On my computer, both of them run fine. Maybe
there is a bug in 3.0-rc1 in using SuperCell block, I am not sure. I do not use
3.0-rc1.
Guangping
2011-04-19
Guangping Zhang
发件人: janakiraman balachandran
发送时间: 2011-04-19 19:41
主 题: [SIESTA-L
I mean the one which is two times as large as the other is the right results.
2011-04-12
Guangping Zhang
发件人: "Dmitry G. Kvashnin"
发送时间: 2011-04-12 16:12
主 题: Re: [SIESTA-L] different between I-V characteristics
收件人: siesta-l@uam.es
Sorry, I'm a beginner in using Siesta
.
Guangping
2011-04-12
Guangping Zhang
发件人: Ehsan Shakerzadeh
发送时间: 2011-04-12 12:46
主 题: [SIESTA-L] problem in ATOM program!!!
收件人: siesta-l@uam.es
Dear Siesta Users,
I am beginner in using Siesta. After installing Siesta on my machine, I try to
compile the ATOM program for generation of
Guangping Zhang
发件人: deepak srinivasan
发送时间: 2011-04-12 10:35
主 题: [SIESTA-L] .bands file not getting generated
收件人: siesta-l@uam.es
Hi
.bands file for my input is not getting generated though i have bandlines ,
bandlinescale and set the solution method as diagon
can any of you help me
. So directly edit the
lattice vector does not work.
Best.
Guangping
2011-04-12
Guangping Zhang
发件人: "Ricardo Faccio"
发送时间: 2011-04-07 09:24
主 题: Re: [SIESTA-L] Off-topic: Vesta
收件人: siesta-l@uam.es
Hi Eric
The process is as following:
Edit-> Structure-> Remove S
ity.com/blog/2008/01/bader-analysis-with-siesta/
And there is an example on how to use rho2xsf and XCrySden to view the charge
density here,http://emuch.net/bbs/viewthread.php?tid=2482325(it is a chinese
web).
Guangping
2011-04-12
Guangping Zhang
发件人: Zhendong Guo
发送时间: 2011-04-11 23:16
The diploid one is right.
2011-04-12
Guangping Zhang
发件人: "Dmitry G. Kvashnin"
发送时间: 2011-04-12 01:11
主 题: [SIESTA-L] different between I-V characteristics
收件人: siesta-l@uam.es
Dear siesta users,
I tried to use transiesta code to calculate IV characteristic for exam
get a new .TSHS file
for the rearranged system. Note, the coordinates of each atom are not changed,
just the index numbers in the siesta are changed. So the TSHS or TSDE can have
a new structrue but with the same data.
Any advice is welcome.
Guangping
2011-04-09
Guangping Zhang
different. For Bader analysis is denpend on only the spatial electron
density.
Best
Guangping
2011-04-09
Guangping Zhang
发件人: Alexander Vozny
发送时间: 2011-04-08 23:28
主 题: Re: [SIESTA-L] Strange Mulliken Charges
收件人: siesta-l@uam.es
> Can you do me a fovor to tell me how to conv
Guangping
2011-04-09
Guangping Zhang
发件人: eb na
发送时间: 2011-04-09 03:11
主 题: [SIESTA-L] Transiesta with different electrodes
收件人: siest...@listserv.uam.es
Dear Siesta developers and users,
With two different electrodes in Transiesta calculaiton the periodic boundary
condition in the
Alexander's contributions on his web and his work.
Any advice is welcome.
Guangping
2011-04-08
Guangping Zhang
发件人: "Guangping Zhang"
发送时间: 2011-04-08 11:43
主 题: Re: Re: [SIESTA-L] Strange Mulliken Charges
收件人: "siesta-l"
Dear Alexander,
Can you do me a fo
Dear Alexander,
Can you do me a fovor to tell me how to convert the .TOCH to a cube format
file. Denchar use .DM file generate the .RHO and .DRHO file in cube format.
With best regards.
Guangping
2011-04-08
Guangping Zhang
发件人: Alexander Vozny
发送时间: 2011-04-08 09:29
主 题: Re: [SIESTA-L
Dear Alexander,
Thanks for your further illustration on the Bader program.
With best regards.
Guangping
2011-04-08
Guangping Zhang
发件人: Alexander Vozny
发送时间: 2011-04-08 09:29
主 题: Re: [SIESTA-L] Strange Mulliken Charges
收件人: siesta-l@uam.es
Actually, you need to use TOCH instead of
HO in SIESTA as the file *RHO and go on the following
things, at last I will get the charge transfer between atoms, right?
Thanks for your help and information providing. I think it is maybe also
helpful for other SIESTA users.
Best.
Guangping
2011-04-08
Guangping Zhang
发件人: Herbert Fruchtl
analysis of the charge population on the atom.
So I expect someone will share a tool that can analysis that in SIESTA.
Best.
Guangping
2011-04-07
Guangping Zhang
发件人: Nicolas Leconte
发送时间: 2011-04-06 23:14
主 题: Re: [SIESTA-L] Strange Mulliken Charges
收件人: msch...@uos.de
抄 送: siesta-l@uam.es
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