Dear Iran, your question is not clear. I have not understood if you read
the manual or not. Do you want to add U correction to vdW functional or to
use the two corrections on the same fdf file? The second one easy. For the
second solution you need only vdW pseudos and values for LDAU blocks. You
ca
Dear Shi, There is also all electron approach. How do you prepare the
pseudopotential files. If you use "Atom", you should look at the manual.
26 Eyl 2020 Cts 23:00 tarihinde shi tan şunu yazdı:
> Dear SIESTA experts,
>
> For Fe, I noticed that the available pseudopotential from the siesta
Hi. Is there a source for pseudos for dft+1/2?
26 Ağu 2020 Çar 23:00 tarihinde şunu yazdı:
> Hi Danny,
>
> Have a look at this,
> https://forum.simuneatomistics.com/t/van-der-waals-functional-and-pseudo/276
>
> Regards,
>
> Federico.
>
> -Original Message-
> From: siesta-l-requ...@uam.es
Hi. Is there a source for pseudos for dft+1/2?
berna uyanık , 27 Ağu 2020 Per, 06:34 tarihinde şunu
yazdı:
> Hi. Is there a source for pseudos for dft+1/2?
>
> 26 Ağu 2020 Çar 23:00 tarihinde şunu yazdı:
>
>> Hi Danny,
>>
>> Have a look at this,
>> https://
Dear Eı-abed,
How many k-points you should use depends on number of k-points through
transport directions. If less number of k-points covers all k-points along
transport direction than you do not need bigger number of k-points.
El-abed Haidar , 8 Tem 2020 Çar, 23:00
tarihinde şunu yazdı:
> Good
In this mail group,Mr. Fonseca said that all I need is to generate
self-energy potential and add it to Zn elements pseudofile. There are
calculations in Ferreira's articles but I do not know how I represent
dft-1/2 parameters such as power index and strip. Could you give me a
sample inp file for df
Hello. I am trying to create a Zn ion (for DFT-1/2) file via
http://www.eedevice.com/siesta-sh-inner.aspx. I chose the element as Zn and
uploaded the necessary ion file. But there was only this message: "The
corresponding self-energy potential is not found." Is there any way to
create ion files fo
You can use Bolztrap.
4 Tem 2020 Cmt 23:02 tarihinde rayan moukhadder
şunu yazdı:
> Dear siesta users,
>
> I want to use transiesta in order to plot Energy-conductance plot but from the
>
> mail archive I knew that transiesta did not calculate the conductance,
>
> So how can i do that?
>
> Best
Hi dear siesta users,
Is there a way to compile siesta source code in windows via Visual Studio?
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Hi, if anybody needs help, I may help them (for unknown time). I assume, I
can use 16-32 cores.
Good luck humanity.
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Hi. You can use molecular dynamics. Could you post your fdf and
pseudopotantial files?
RAHUL SURESH , 8 Oca 2020 Çar, 00:00 tarihinde
şunu yazdı:
> Hi
> On optimizing a geometry, after 50 steps, i get the notification that scf
> is not converged. What can be done now to get the relaxed structure?
Dear Camps, did you read this article?
https://www.cup.uni-muenchen.de/oc/zipse/site/assets/files/1130/zipse_2005_97.pdf
Sincerely.
I. Camps , 5 Eyl 2019 Per, 23:00 tarihinde şunu yazdı:
> Thank you Nick for your help.
>
> []'s
>
> Camps
>
> Em qua, 4 de set de 2019 17:00, Nick Papior
> escrev
Dear Camps,
The issue is not one of software related problems.Each methods have
different poulation schemes.
https://www.ncbi.nlm.nih.gov/pubmed/14648618
http://www.demon-software.com/public_html/support/htmlug/ug-node105.html
Sincerely,
Berna Uyanık
I. Camps , 1 Eyl 2019 Paz, 23:00 tarihinde
Hello, dear siesta users. Did anyone try to set up siesta with mpi library
in Amazon cloud (AWS) and/or google cloud? I could try in two months
because of my exam. But I wonder whether there is somebody set up siesta in
AWS/google clouds or not.
Sincerely.
in
the anaconda3(or anaconda2)\bin folder. But I couldn't find examples,
tutorials, manuals for siesta.
Sincerely,
Berna Uyanık
I think, my question is somehow stupid.
https://anaconda.org/anaconda/netcdf4 I am trying anaconda siesta version.
Thank you.
berna uyanık , 20 Tem 2018 Cum, 23:12 tarihinde şunu
yazdı:
> Thank you. Could we use netcdf files with anaconda version of siesta?
>
Thank you. Could we use netcdf files with anaconda version of siesta?
arch.make. The other steps are same with older versions.
Sincerely,
Berna Uyanık
fatemeh , 24 Haz 2018 Paz, 23:01 tarihinde şunu
yazdı:
> any advice?
>
Dear Fatemah,
If you want to use gollum, you should use old versions. But using new
versions have always more advances like less bugs and new properties like
transport properties with netcdf files.Which property do you want calculate?
fatemeh ghorbani , 24 Haz 2018 Paz, 23:00
tarihinde şunu yazdı:
Dear Harsh,
Optimization of the structure can spend long time. You may try molecular
dynamics methods for quick optimization.
Sincerely,
Berna Uyanık
6 Haz 2018 Çar 23:04 tarihinde Harsh Shah şunu
yazdı:
> Dear Siesta user,
>
> I am running a file in parallel with around 110 atoms in
Dear Harsh,
I am sorry, your later posts came late. I saw your first post too early. I
understood you do not have optimization or convergence problem. Then what
type of method do you use? Spin polarize methods take a long time. Do you
use different pseudo potential files?
Sincerely,
Berna Uyanık
Dear Zara,
Transiesta using NEGF method which could not successful in high
temperature. What is the degree of temperature you used?
Sincerely,
Berna Uyanık
2018-05-23 10:07 GMT+03:00 Zara Nosh :
> Dear Nick,
>
> But in reality, it is possible to have an applied bias between two en
Siesta no longer include the atom.
2018-05-21 17:56 GMT+03:00 Azadeh Ayatollahie
:
> Dear all
> I am going to make vdw pseudo with siesta4-0, but when I installed
> siesta4-0, the pseudo directory was empty and there was not atom directory
> in it. How can I get the atom4-0 directory?
>
> Best,
ite.
> Currently a DFT+1/2 implementation is not hosted on Launchpad, nor is it
> actively developed by any known contributors.
>
> 2018-04-18 19:05 GMT+02:00 berna uyanık :
>
>> Dear Siesta users?
>> Could you please add DFT+1/2 package or code to mail group. Or, I think,
&
Dear Siesta users?
Could you please add DFT+1/2 package or code to mail group. Or, I think,
adfingvthese packages at github service is better.
Best
be more safe because of missing bonds.
27 Oca 2018 00:01 tarihinde "Julian Niño" yazdı:
> why?
>
> 2018-01-25 3:40 GMT-03:00 berna uyanık :
>
>> Hi, again. I used both DFT-1/2 and DFT-U methods to calculate ZnO band
>> gap. I think the first method is m
Hi. I wonder is there an unpublished siesta version which is contains
DFT-1/2 method implemented by Kohn and Sham?
Sincerely,
BernaUyanık
Hi, again. I used both DFT-1/2 and DFT-U methods to calculate ZnO band gap.
I think the first method is more succesful. Then, siesta should include
DFT-1/2 method. Best.
Hi. How can DFT-1/2 method be adapted to siesta?
May be, decreasing value of MaxForceTol helps.
2017-04-14 23:17 GMT+03:00 :
> Is there any physical reason why you think that the hexagonal symmetry
> must preserve?
>
> Ruslan Zhachuk
>
> Sent from my iPhone
>
> On 14 апр. 2017 г., at 17:09, Sunetra Das
> wrote:
>
> Hello SIESTA users,
>
> I am
Dear Sunetra, did you have log or output file? In these files, there should
be a clue for what wrong is.
Best.
2017-04-14 19:09 GMT+03:00 Sunetra Das :
> Hello SIESTA users,
>
> I am facing a difficulty during while trying to fully relax a 32 atom
> graphene like 2D system with and without a sing
s. Actually I want to try asking why
> > have
> > *not *siesta been coming with netcdf? Or why doesn't siesta include
> netcdf
> > package?
> >
> > 2017-03-23 7:26 GMT+03:00 berna uyanık :
> >
> >> Hi. I wonder why have siesta been comi
Hi. I am sorry my grammar mistakes. Actually I want to try asking why have
*not *siesta been coming with netcdf? Or why doesn't siesta include netcdf
package?
2017-03-23 7:26 GMT+03:00 berna uyanık :
> Hi. I wonder why have siesta been coming with netcdf?
>
> 23 Mar 2017 00:00 t
Hi. I wonder why have siesta been coming with netcdf?
23 Mar 2017 00:00 tarihinde "Nick Papior" yazdı:
> Please see this post which contains a script to install netcdf4.
>
> http://www.mail-archive.com/siesta-l@uam.es/msg09275.html
>
> If you have problems with it consult your local administrato
Dear Zara, e-e interaction is a Coulomb interaction. There is slave boson
method to ignore this term. But so far, I do not know why, any software did
not use this method. For theory, you can look Nordlander's and Langreth's
articles.Also, you can find experimental results of this group if you
searc
Hi. Should I add supercell definition for geometry optimization of one or
two atom doped structure?
Thanks for any helps.
I think tbtrans need netcdf. I used 4.1b1 with transiesta. All functions
worked without netcdf. Tbtrans also seemed worked but trans files were
empty.
17 Şub 2017 23:00 tarihinde "Riya Rogers" yazdı:
> Dear Dr Nick
>
> Also as I wont be able to manipulate the server packages hence I am
> runnin
Has netcdf to be installed for tbtrans?
2017-02-16 0:06 GMT+03:00 Nick Papior :
> It is not a must, but it is highly recommendable.
>
> Also, the second beta release of siesta 4.1 has been released.
> When testing with a beta release you are encouraged to follow the new
> releases, closely.
>
> 2
Hi, I need a semicore pseudopotential file for Zn. But the occupation is
3d10 4s1 4p0.1. I try without 4f. I used atom to make the psp file. But
siesta does not accept it. Then, how can I find radii of 4f based on this
occupation state?
Thanks.
Hi. I prepared a script for k grid optimization. One can improve to other
cases.
Because of differences between sh and bash commands, the command below
should be used:
bash template.sh
After the task finished
And this could be useful:
cp *.out ../file_dir
Best regards.
B. Uyanık
template.s
ments={'DM.MixingWeight': 0.10,
'MaxSCFIterations': 100,
'BandLines': [ ' 10.0 0.0 -0.5 ',
# gamma point
'200.0 0.0 0.5 ' ]},
)
Hi. I want to get band lines with ase-siesta calculator. But there is no
notation or parameter for siesta block BandLines on web page of ase-siesta
calculator. Then I tried
"% block BandLines
...
% endblock BandLines"
"% block BandLines
" ..."
% endblock BandLines"
BandLines("..
Hi. First, you should optimize geometry of structure.
http://departments.icmab.es/dmmis/leem/siesta/tlv14/slides15.pdf
2016-12-11 1:48 GMT+03:00 Максим Арсентьев :
> play with those two
>
> 2016-12-11 1:48 GMT+03:00 Максим Арсентьев :
>
>> hi,
>> play with DM.MixingWeight and DM.NumberPulay.
>> I
Dear Anita,
Is your question about "transiesta error in electrode size" or about zGNR
zGNR is suitable for device electronics because of its semiconductor
properties. There are articles in scholar.google.com for zGNR devices.
Regards.
2016-12-05 1:34 GMT+02:00 berna uyanık
Tbtrans has been using netcdf4 since siesta4.1. There are changes in fdf
files.
But, I had same error which was fixed by "TS.NumUsedAtomsRight/Left " in
siesta4.0.
For transport calculations you can also try abinit and wanT together.
And compere results.
Bests.
2016-12-04 0:54 GMT+0
http://docs.quantumwise.com/tutorials/intro_vnl_atk3/intro_vnl_atk3.html
There is a little information in quantumwise.com. But I think, you should
write maunally lengths of electrodes for zGNR. In my opinion, you can
create zGNR nanodevices.
2016-12-05 1:12 GMT+02:00 berna uyanık :
> Tbtrans
Could you try with siesta 4.0?
2016-12-03 12:01 GMT+02:00 anita dameh :
>
> -- Forwarded message --
> From: anita dameh
> Date: 3 December 2016 at 10:52
> Subject: Transiesta error in electrode size
> To: siesta-l@uam.es
>
>
> Dear Transiesta users,
>
> In the new version of Tran
Hi. There are stars in ny out file along dDmax and Ef columns. Is that mean
these quantities weren't calculated or digits in a number too much?
scat.out
Description: Binary data
I am using siesta in windows (with cygwin). Is there any different result
in linux?
Thanks for answers?
There are two atoms in graphen's primitive cell. Can I use "NumberOfAtoms
2" for graphene? Thanks for answers.
Hi,
http://departments.icmab.es/leem/siesta/Documentation/Tutorials/Barcelona-2007/intro.html
Find zip files of exercises open Ex2 folder and use this gnubands.f file.
Good lock!
2014-08-27 22:36 GMT+03:00 Saheli Sarkar :
> Hello Everyone!
> I am a new user of SIESTA . I ran some transiesta jobs
Hi all.
I would like to know whether siesta is able to read / load cmdf file
(crystalmaker file).
I shall be thankful for replies.
Sincerely
Hi. VMD's supporting files is here:
http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/
You should convert your files to supporting files.
On Wed, Jun 4, 2014 at 9:38 AM, Suman Chowdhury
wrote:
> Dear user,
> Can anyone know how to plot charge density through siesta by using vmd
> visualizatio
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