Hello,
I'm pretty sure that in your case, the electronic charge density is indeed
printed volumetrically, but it's inside the radius of the aluminum atom in
your molecular visualizer, which is opaque. So, you have some options:
1) reduce the radius of your atomic sphere models
2) lower the thresh
Dear All,
After I conducted a transiesta job (Environment: Siesta_Trunk_462) on
Au-molecule-Au junction at the bias of 0.00 V, it converged after 345
transiestaSCF iterations.
So I set up a transiesta job for the same system at the bias of 0.05 V,
using the *.TSDE file generated at the bias
Dear:
recently I have done the transiesta calculation with gold material in
electrode and scatter region.
the system was taken from TS school (
http://dipc.ehu.es/frederiksen/tstutorial/index.php/Au-BDT) and I change
scatter region with gold chain
I discovered that the force acting on gold electro
Dear Riccardo :
Have you ever done this kind of model?
for electrode with a scatter region at center.
if yes, how did you set MD.ConstantVolume=true
MD.VariableCell=false??
since I want to get the .DM file for TranSiesta calculation.
Thank you!
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與
>>> If I use KPOINTS MonkHorst Pack 2 2 2 for first calculation
and then chenge it to KPOINTS MonkHorst Pack 4 4 4 for second calculation.
should I use the .XV .DM .CG file for the second calculation??
thank you!
If you want the second calculation to be a continuation of the first
calculatio
Dear Riccardo:
If I use KPOINTS MonkHorst Pack 2 2 2 for first calculation
and then chenge it to KPOINTS MonkHorst Pack 4 4 4 for second calculation.
should I use the .XV .DM .CG file for the second calculation??
thank you!
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩一
MOBILE：0930287221
>> when you do this two step for calculation
(1) relax with DM.Tolerance 1E-3 (2) reconverge the electronic structure down
to DM.Tolerance 1E-4
will you save .XV .DM .CG file for the second step calculation?
Of course, otherwise the second calculation would start again fro scratch. Also
y
Dear Riccardo:
when you do this two step for calculation
(1) relax with DM.Tolerance 1E-3 (2) reconverge the electronic structure
down to DM.Tolerance 1E-4
will you save .XV .DM .CG file for the second step calculation?
thank you very much!
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩一
It depends on a number of different parameters, like the number of
k-points, for instance.
The textbook answer is that you should run tests to find out the optimum
number of cores for your problem.
Having said that, if this is a Gamma point calcualtion and you have
access to some "modern" co
Dear Riccardo:
so according to my system (94 atoms)
how many cores you will use to do the calculation?
thanks for replying!
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩一
MOBILE：0930287221(中華)
GMAIL：joyce79...@gmail.com
2014-09-17 15:38 GMT+08:00 Riccardo Rurali :
> On 9/17/14 3:57
On 9/17/14 3:57 AM, joyce79928cc . wrote:
Dear Riccardo:
so in your case, when you do the calculation with DM.Tolerance 1E-3 and
MD.MaxForceTol0.04 eV/Ang.
how many CPUs you use?
thank you!
Well, of course it depends on the size of the system. The converge
parameters indicated above are not
Dear Riccardo:
so in your case, when you do the calculation with DM.Tolerance 1E-3 and
MD.MaxForceTol 0.04 eV/Ang.
how many CPUs you use?
thank you!
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩一
MOBILE：0930287221(中華)
GMAIL：joyce79...@gmail.com
2014-09-16 16:55 GMT+08:00 Riccardo Ru
Dear:
And I want to ask another question.
Should this model set MD.ConstantVolume=true
MD.VariableCell=false??
Thank you
Mads Engelund 於 2014年9月16日星期二寫道：
> Dear Chiu,
>
> Your force tolerance is the maximum force you allow, so it depends how
> accurate a relaxation you need.
> The lower force
Dear:
And I have use a 32core CPU to calculate this model.
But it shows no faster than two 8 core cpu
What's the reason for this?
Thank you!
Mads Engelund 於 2014年9月16日星期二寫道：
> Dear Chiu,
>
> I am mostly running on 8 cores myself. Not knowing the full details, I
> think 2 days does not sound un
Dear Chiu,
Your force tolerance is the maximum force you allow, so it depends how
accurate a relaxation you need.
The lower force tolerance you have, the more accurate your calculation
have to be to calculate the forces.
And as Ricardo pointed out, you can try first a less accurate
relaxation,
dear:
you mean I should set MD.MaxForceTol with a higher number like change from
0.04 to 0.1 eV/Ang?
thanks!
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩一
MOBILE：0930287221(中華)
GMAIL：joyce79...@gmail.com
2014-09-16 16:43 GMT+08:00 Mads Engelund :
> Dear Chiu,
>
> I am mostly runnin
Hej Mads.
On 9/16/14 10:43 AM, Mads Engelund wrote:
I think DM.Tolerance 1E-3 is too high for relaxation if your force
tolerance is below 0.1 eV/Ang. This will make things take longer, sorry.
Not in my experience. I run all my Siesta relaxations with DM.Tolerance
1E-3. When convergence on for
Dear Chiu,
I am mostly running on 8 cores myself. Not knowing the full details, I
think 2 days does not sound unreasonable for the system you are showing.
I think DM.Tolerance 1E-3 is too high for relaxation if your force
tolerance is below 0.1 eV/Ang. This will make things take longer, sorry
Dear:
I have my model and input file like attached.
I have set the flags with
KPOINTS: MonkhorstPack = 2,2,4
MD.ConstantVolume=T
MD.VariableCell=F
DM.MixingWeight 0.1 #default:0.25
DM.NumberPulay 10 # Pulay convergency accelerator
DM.Tolerance 1E-3 # EDIFF
ElectronicTemperature 400 K # Defaul
hi,
it is not clear what you mean by lattice constants from different codes
"comparing".one should only look at rough comparsions. as the 2 codes
are different in terms of wave functions, psuedopotentails, # kpoints,
methodology, etc ( there are too many variables), so do not expect lattice
con
What is "very different"? 1-2% in the lattice constant are to be expected in a
first attempt with different programs, pseudopotentials and basis sets, as
somebody already mentioned.
Looking at your FDF file, the K-points seem to be specified for a band structure
calculation. For a bulk optimis
Because they use different algorithm, different potential and different
basis set.
On Fri, Aug 22, 2014 at 11:15 AM, joyce79928cc .
wrote:
> Dear:
>
> I have asked this similar question before.
> why the result (lattice constant...etc.) of Siesta and Vasp can't compare?
> because I have use thi
Dear:
I have asked this similar question before.
why the result (lattice constant...etc.) of Siesta and Vasp can't compare?
because I have use this two software to calculate the example provided by
Siesta
and also create the input file for Vasp.
Though I have tried my best to set the same flag.
bu
ely. I
> guess they may different.
>
> With best
>
> Guangping
> 2014-06-05
> --
> --
> *发件人：*N H
> *发送时间：*2014-06-05 23:04
> *主题：*Re: [SIESTA-L] why the total energy is different for the same input
> in tw
best
Guangping
2014-06-05
发件人：N H
发送时间：2014-06-05 23:04
主题：Re: [SIESTA-L] why the total energy is different for the same input in two
different cluster machine
收件人："siesta-l"
抄送：
Probably different compilation flags or whatever. In fact it does not mean
anything. Try to calcul
thank you for you reply.
in fact, i have try two different systems, in the previous mail, i gave the
total energy for one of the system in the different machines.
later , i also calculate for antothe system, the results:
siesta: Final energy (eV):
siesta: Kinetic = 136533.147246
siesta:
Probably different compilation flags or whatever. In fact it does not mean
anything. Try to calculate energy differences between different systems and
see if there is anything wrong.
On Jun 5, 2014 11:00 PM, "xu yuehua" wrote:
>
> Hi :
>
> i want to compute the total energy for a fixed structure
Hi :
i want to compute the total energy for a fixed structure with siesta-2.0.2
and for some reason, i change the calculation from a cluster machine to
another, the input file are the same.
but i found the total energy in the two machines is so different :
one cluster machine:
siesta: Final e
hi miss talebi.
how can i ask my question like you from siesta mailing list
i have problem with my fdf file.i register to mailing list but i can not
see my questions and answer to them
please help mr thanks.
On Tue, Jan 15, 2013 at 7:55 PM, Abraham Hmiel wrote:
> I found the line,
>
> # MD.Num
Your message is on the list now!
Camps
On Wednesday, January 16, 2013, Mostafa Shabani wrote:
> hi miss talebi.
> how can i ask my question like you from siesta mailing list
> i have problem with my fdf file.i register to mailing list but i can not
> see my questions and answer to them
> please
I found the line,
# MD.NumCGsteps 550 # Number of CG steps for
which is out-commented. (550 steps is very large, by the way! Try 20 or 30
at a time)
Remove the '#' to perform a geometry relaxation. If you don't specify the
number of steps, the computer will just assume "I am go
oler
Para: Eduardo Gracia
CC: "siesta-l@uam.es"
Enviado: Jueves, 15 de noviembre, 2012 13:32:54
Asunto: Re: [SIESTA-L] Why Siesta is Free?
Eduardo,
I am a member of siesta's development team, but this answer is personal.
As it has been mentioned, there are many reasons for an
Eduardo,
I am a member of siesta's development team, but this answer is personal.
As it has been mentioned, there are many reasons for an open software
approach in general, and particularly in academic research. As employees
of public academic institutions, we are paid to advance science and
techn
Materials de Barcelona
Campus de la UAB
08193 Bellaterra, Spain
- Mensaje original -
De: "Eduardo Gracia"
Para: siesta-l@uam.es
Enviados: Martes, 13 de Noviembre 2012 10:32:46
Asunto: [SIESTA-L] Why Siesta is Free?
Hi,
Certainly, Siesta is not fully free, I guess in a heal
of that I am
completely grateful!
Thanks for your comments,
Eduardo
De: CROCOMBETTE Jean-Paul 148490
Para: "pasia...@cnea.gov.ar" ; "siesta-l@uam.es"
CC: Eduardo Gracia
Enviado: Martes, 13 de noviembre, 2012 8:59:11
Asunto: RE : [SIE
- Original Message -
From: "Eduardo Gracia"
To: siesta-l@uam.es
Sent: Monday, November 12, 2012 8:35:16 AM
Subject: [SIESTA-L] Why Siesta is Free?
Hi everyone
I've been working with Siesta and other codes since my PhD, now I
recently start working in a full experimenta
Because the best things in life are free...
Oswaldo
- Original Message -
> From: "Eduardo Gracia"
> To: siesta-l@uam.es
> Sent: Monday, November 12, 2012 8:35:16 AM
> Subject: [SIESTA-L] Why Siesta is Free?
> Hi everyone
>
>
> I've b
Hi everyone
I've been working with Siesta and other codes since my PhD, now I recently
start working in a full experimental research team. They asked me which
software I use, and as expected, they didn’t know about Siesta and other codes
such as Abinit, lammps (mainly free codes), etc.
Then an
On 1/6/12, majid fathiyan wrote:
> hi
> can sent for me this paper ?
> i can not download this paper because have not password and username.
> thank from all.
>
hi
can sent for me this paper ?
i can not download this paper because have not password and username.
thank from all.
hi
can sent for me this paper ?
i can not download this paper because have not password and username.
thank you from all.
onte"
To: siesta-l@uam.es
Sent: Thursday, January 5, 2012 9:10:38 AM
Subject: Re: [SIESTA-L] Why does not anyone answer the question?
Hi Majid,
I think it is always important to clarify what you already did to solve your
problem by mentioning how it worked and where you got stuck. Si
e because people think that you should figure it out yourself by
> simply
> > looking in the manual.
> >
> > Riccardo
> >
> >
> > - Original Message -
> > From: "majid fathiyan"
> > To: siesta-l@uam.es
&
e because people think that you should figure it out yourself by
> simply
> > looking in the manual.
> >
> > Riccardo
> >
> >
> > - Original Message -
> > From: "majid fathiyan"
> > To: siesta-l@uam.es
&
age -
> From: "majid fathiyan"
> To: siesta-l@uam.es
> Sent: Thursday, January 5, 2012 1:36:53 PM
> Subject: [SIESTA-L] Why does not anyone answer the question?
>
> ** *** ** ***
> hi
> How do I apply a magnetic field And also compute resistance , current
>> Why does not anyone answer the question?
Maybe because people think that you should figure it out yourself by simply
looking in the manual.
Riccardo
- Original Message -
From: "majid fathiyan"
To: siesta-l@uam.es
Sent: Thursday, January 5, 2012 1:36:53 PM
Subject
** *** ** ***
hi
How do I apply a magnetic field And also compute resistance , current
and or Voltage by SIESTA code?
i am studying effect GMR for Cu-Co
Why does not anyone answer the question!!!?
please help me
thank you
That is a particular thing to gmail, I think. When my email was the academic
one, I used to get my replies. But I do get follow-ups as threads to my
posts on the list.
Marcos
On Fri, Mar 18, 2011 at 8:17 AM, Alexander Vozny wrote:
> I can only see the threads by others, and cann't see the thre
I can only see the threads by others, and cann't see the threads posted by me
and the follows-ups of that thread?
Me too. Definitely do not see my replies. Not sure about follow ups.
I've found the same issue.. -Kejie
On Thu, Mar 17, 2011 at 3:28 AM, wrote:
> Dear Siesta masters,
>
> I can only see the threads by others, and cann't see the threads posted by me
> and the follows-ups of that thread?
>
> Any hints on this issue?
>
> Regards.
> --
> Hongsheng Zhao
> School o
Dear Siesta masters,
I can only see the threads by others, and cann't see the threads posted by me
and the follows-ups of that thread?
Any hints on this issue?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
Gnu
@uam.es
抄送: Riccardo Rurali
主题: Re: [SIESTA-L] Why LatticeConstant overwritten by SIESTA?
Thanks a lot.
Please see attached excerpt of out.fdf file.
MD.UseStructFile F # Default value
LatticeConstant 1.889726878 Bohr
# Above item originally: LatticeConstant
Thanks a lot.
Please see attached excerpt of out.fdf file.
MD.UseStructFile F # Default value
LatticeConstant 1.889726878 Bohr
# Above item originally: LatticeConstant 1.0 Ang
>From above, it shows that SIESTA knows the unit I set is in Ang
The usual suspects:
- you have a synatx error in your FDF file
- you reading a XV file where the lattice constant is 1 bohr
- you haven't read the manual
If you attached your FDF file the diagnostic would be easier.
Riccardo
- Original Message -
From: "root"
Hi all,
I have set Latti
Hi all,
I have set LatticeConstant parameter to 1 Ang in my simulation. But SIESTA
overwrite my setting and set it to 1 Bohr during simulation. It is really
irritating. Anyone know why this happens?
Thanks a lot.
Qun Gao.
Dear all
As Marcos mentioned that If an integration of the DOS up to the Fermi level
in Siesta gives the total number of electrons
On Mon, Jan 31, 2011 at 11:55 AM, Fen Hong wrote:
> Dear Marcos
> Thank you very much.
>
> what do you mean that "plot the complete PDOS and integrate it up to the
> Fermi level". I think the integration is the total states up to the fermi
> level not the number of electrons.
>
If I am not mista
Dear Marcos
Thank you very much.
what do you mean that "plot the complete PDOS and integrate it up to the
Fermi level". I think the integration is the total states up to the fermi
level not the number of electrons.
And I have to ask another question that how to distinguish orbitals.
For example, 3
Fen,
Regarding the first question, this is basic Fortran90 programming stuff.
Check any good Fortran programming tutorial for how a record is constructed.
Orbid is a record which contains the relevant information about each
contribution to the PDOS in the file: n, l, m, zeta, spin, atom number in
Dear all,
I tried to generate PDOS by psodxml program.
There are several points that I can not understand.
First, How to find the orbital that I am interested in.
In the m_orbital_chooser.f90 there are explanation, what does orbid stand
for? I tried but always failed, because I donot know the orb
Dear all,
I calculated the transport properties of pure garphene sheet without
bias voltage, the transmission spectrum has been obtained, but the lowest
point is not at 0 eV. I will send my input files to you, could you help me
check it? Thank you in advance. In my input files , SZ has been
think your input file may be no problem. Therefore, I would like to know that
why you use MP and Verlet?
Lihong
From: Zhendong Guo [mailto:zhendongguo...@gmail.com]
Sent: Thursday, November 11, 2010 4:08 PM
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] why the curve of Conductance-Energy of graphene
s?
>
>
>
> Lihong
>
>
>
> *From:* Zhendong Guo [mailto:zhendongguo...@gmail.com]
> *Sent:* Thursday, November 11, 2010 1:17 PM
> *To:* siesta-l@uam.es
> *Subject:* [SIESTA-L] why the curve of Conductance-Energy of graphene
> sheet is not symmetrical?
>
>
>
> He
Dear zhengdong:
Why do you use occupation function is MP? And the MD.TypeOFRun is Verlet?
Normally we use FD and CG for the two terms?
Lihong
From: Zhendong Guo [mailto:zhendongguo...@gmail.com]
Sent: Thursday, November 11, 2010 1:17 PM
To: siesta-l@uam.es
Subject: [SIESTA-L] why the curve
Dear All
I wan to have a look at the effect of external electric field on the
transmission properties and current-voltage character. The calculation works
well under zero-bias condition for an armchair nanoribbon with transversely
applied electric field, but a warning message appears as followi
>
> Guangping Zhang
>
>
>
> å件人: yo...@df.ufscar.br
> åéæ¶é´: 2010-05-11 00:31
> 主 é¢: Re: Re: [SIESTA-L] why transiesta can not get convergence
> æ¶ä»¶äºº: siesta-l@uam.es
>
>
>
> Hi again,
>
> Once time, i tried to change this values
Hello,
Did any of you ever encounter a problem with the XML files?
I am trying to reach the core of the problem and so far all fingers point at
the Fox subroutines that deal with XML files.
Any comments?
Cheers,
Kemal
: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi again,
Once time, i tried to change this values, but without results at
convergence. My Solution was increase the scat region with electrode
layers. The convergence is better with SZ and SZP basis. You can try use
Thanks again.
2010-05-11
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-11 00:31
主 题: Re: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi again,
Once time, i tried to change this values, but without results at
convergence. My Solution was increase
>
>
>
> å件人: yo...@df.ufscar.br
> åéæ¶é´: 2010-05-10 11:16
> 主 é¢: Re: [SIESTA-L] why transiesta can not get convergence
> æ¶ä»¶äºº: siesta-l@uam.es
>
>
>
>
> Hi,
> I don't understand in details the variable OccupationFunction too, but
>
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-10 11:16
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi,
I don't understand in details the variable OccupationFunction too, but
there is reference in the manual. In page 55 of pdf siesta-
enought number of electrode layers.
Thanks for your exchanging.
2010-05-10
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-10 11:16
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi,
I don't understand in details the variable OccupationFunction too
Dear yoshi,
Thank you very much!
2010-05-10
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-10 11:16
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi,
I don't understand in details the variable OccupationFunction too, but
there is referen
4.
It is not enought?
Thanks !
2010-05-09
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-09 21:42
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
About this problem,
You can include more electrode structures in scattering region. This
should increase
Dear Kemal Bagci,
I think my installation is OK.
So I think this is not the case as yours.For I can calculation others normally.
Thanks.
2010-05-10
Guangping Zhang
发件人: Kemal Bagci
发送时间: 2010-05-10 00:08
主 题: Re: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Well, in my case, the problem happened when I was running a sample given to
me by a friend.
He has successfully ran and completed the execution, without any problems of
neither reading the file nor convergence.
Thus I was assuming it was a problem of my installation or something else.
Any clues?
21:42
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
About this problem,
You can include more electrode structures in scattering region. This
should increase the convergence.
There are two way to perform scf:
OccupationFunction MP
or the default
About this problem,
You can include more electrode structures in scattering region. This
should increase the convergence.
There are two way to perform scf:
OccupationFunction MP
or the default
OccupationFunction FD
if you use the MP, you can use high temperatures, like 600-700. But bewa
Dear Kemal Bagci,
This is the first time a encountered.I have a serial of systems which have a
little difference.And the other systems are OK,but this system only.
Thanks.
2010-05-09
Guangping Zhang
发件人: Kemal Bagci
发送时间: 2010-05-09 20:43
主 题: Re: Re: [SIESTA-L] why transiesta can not
.
By the way, the electrode and the scatterin region calculation must use a same
tempereture for electron smearing ?
Thanks again.
2010-05-09
Guangping Zhang
发件人: Mehmet Topsakal
发送时间: 2010-05-09 18:44
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
If you
Dear Guanping Zhang,
Let me get it straight. Are you saying that you get this error sometimes and
not all the time? I have not made many trials myself, so it might as well be
the case.
Could you please check, when you get the error, do you also get an error
saying 'the TSDM in file doesn't match'
Dear bjnagare,
I use 300K for electron smearing,and I try MixWeight from 0.25 to 0.02,it is no
use.
Thanks for your attention.
2010-05-09
Guangping Zhang
发件人: bjnagare
发送时间: 2010-05-09 18:48
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Dear sir
: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hello everyone,
I have encountered the same problem. My convergence numbers were much worse
though.
I believed that the problem had to do with reading the .TSHS file obtained from
the electrode run, but I think it is deeper
Dear sir,
Before checking the convergence with increasing temperature, check it with
reducing mixing parameter.
Thanks
On Sun, May 9, 2010 at 4:14 PM, Mehmet Topsakal <
topsa...@unam.bilkent.edu.tr> wrote:
> If you are using DZP, you may need to increase the tempereture to 600-700
> K. SZP usua
If you are using DZP, you may need to increase the tempereture to 600-700 K.
SZP usually converges at 300K.
On Sun, May 9, 2010 at 1:28 PM, Kemal Bagci wrote:
> Hello everyone,
>
> I have encountered the same problem. My convergence numbers were much worse
> though.
>
> I believed that the pro
Hello everyone,
I have encountered the same problem. My convergence numbers were much worse
though.
I believed that the problem had to do with reading the .TSHS file obtained
from the electrode run, but I think it is deeper then that.
If anyone had encountered a similar problem, let's exchange i
Dear transiesta users:
I have encountered a subtle convergence problem, even I use DM.MixingWeight
0.02 ,DM.NumberPulay 5.the siesta calculation can easy get convergence after 40
SCFs.But the transiesta *.TSDE ..
The SCFs like following
transiesta: TSiscf Eharris(eV) E_KS(eV) Free
Guangping,
The differences with respect to Gaussian results could com from pseudos and
bases - if you could port both to your siesta calculation, then in principle
with a suitable cutoff and a large enough cell you would have a structure
which already relaxed. Unfortunately I don't know exactly ho
Dear siesta users and developers:
When I do a geometry optimization,even a small molecular about a dozen atoms,it
needs more than one hundred steps to find the stationary point.It is the same
even if I pre-optimized in Gaussion 03.My force convergence is 0.02eV/A,and the
DM tolerance is 1.0d-4,M
*Wed, 4/21/10, Marcos Veríssimo Alves <
> marcos.verissimo.al...@gmail.com>* wrote:
>
>
> From: Marcos Veríssimo Alves
> Subject: Re: [SIESTA-L] why SCF does not converge in nanoparticle?
> To: siesta-l@uam.es
> Date: Wednesday, April 21, 2010, 5:22 PM
>
>
> Mahshid,
&
vergence!?
Regards,
Mahshid
--- On Wed, 4/21/10, Marcos Veríssimo Alves
wrote:
From: Marcos Veríssimo Alves
Subject: Re: [SIESTA-L] why SCF does not converge in nanoparticle?
To: siesta-l@uam.es
Date: Wednesday, April 21, 2010, 5:22 PM
Mahshid,
Two things. First, quite basic: what do you m
doesn't look like particles.
Thank you in advance.
Mic.
--- On Wed, 4/21/10, mahshid hezary wrote:
From: mahshid hezary
Subject: [SIESTA-L] why SCF does not converge in nanoparticle?
To: "siesta"
Date: Wednesday, April 21, 2010, 6:46 AM
Hi Dear User
I want to calcula
Mahshid,
Two things. First, quite basic: what do you mean by "does not converge"? Can
you give more detail on that?
Second, for you to try. Oxygen is an element with a pseudo that can be quite
hard. I am not sure what a good cutoff would be for O, but I'd guess 150
would be the bare minimum. Try
Hi Dear User
I want to calculate nanoparticle properties of ZnO with siesta. but SCF does
not converge.for more discription my fdf is below.
why SCF does not converge?
Best Regards.
Mahshid
SystemLabel ZnO
NumberOfAtoms 72
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 30 Zn
> On Sun, Apr 18, 2010 at 5:34 PM, Руслан Жачук wrote:
>
>> I use Siesta-2.0.2. I need to calculate surface formation energy very
>> precise.
>> But these fluctuations produce errors well below 0.1 meV/Ang2 so I am
>> satisfied.
>>
>
> You mean per atom? Because, in absolute values, you have 0.5 m
ÿ
On Sun, Apr 18, 2010 at 5:34 PM, Руслан Жачук wrote:
> I use Siesta-2.0.2. I need to calculate surface formation energy very
> precise.
> But these fluctuations produce errors well below 0.1 meV/Ang2 so I am
> satisfied.
>
You mean per atom? Because, in absolute values, you have 0.5 meV/Ang.
I use Siesta-2.0.2. I need to calculate surface formation energy very
precise.
But these fluctuations produce errors well below 0.1 meV/Ang2 so I am
satisfied.
I will try to increase cutoff and follow how the numerical noise change,
just for curiosity.
>From the graph I posted the calculation is co
Ruslan,
This is already off the limits of DFT precision... I'd say it's just
numerical noise. If the fluctuations were much larger (say, of the order of
a few tens of eV), then I might be tempted to wonder about it. I would say
your calculation is already very well converged at about 70-80 Angstro
Dear Siesta users,
I study silicon slab, centrosymmetric (no hydrogen).
Thickness is about 15 Ang.
Now I want to find such vacuum space that Etot is converged.
But it converges until a value of about Etot=-9252.4480
(at Hvac=10 Ang), but with further increase of vacuum space Etot
increase/decrea
, P.O.Box 13518,
Egypt.
Phone : +20 2 24188 738
Mobile : +20 10 5211 681
> Date: Fri, 12 Mar 2010 15:57:52 +0100
> From: jose.torres.alo...@uam.es
> To: siesta-l@uam.es
> Subject: Re: [SIESTA-L] WHY?
>
> Dear Prof.Dr. A.S.Shalabi:
>
> According to our records, your applic
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