> Thank You, I am actually doing DFT study of the bandstructure of
> Semiconductors such as CdS, CdTe etc.
Dear Younas,
What does exactly stop you from searching these articles yourself?
I believe a quick search on Google will solve easily your problem.
Good luck!
Riccardo
Dear Zaw Myo Win,
When I run denchar for drawing wave function for C60, I met
one problem. That is the repeated wave function image in the same file. I
mean I drew two C60 wavefunction with denchar. But I saw more than two C60
wave function in a single cube file. They are like a mirror of or
Dear Barnali,
On 16/02/16 08:25, Barnali Bhattacharya wrote:
Respected SIESTA users,
I am facing a problem regarding HOMO-LUMO gap calculation of a
graphene flake using SIESTA 3.2. I have calculated HOMO-LUMO gap (1.43
eV) from *.EIG file as the HOMO is the energy level right below EF, and
> I would just like to know if there is any way to perform Random Phase
> Approximation (RPA) calculations using Siesta?
What about looking it up on the manual?
Riccardo
Dear Reza,
you should reduce your DM.MixingWeight to 0.01-0.05 (you should test it, but
this is a reasonable guess).
This should get your SCF to converge.
HOWEVER, notice that you are using a rather poor basis set, so don't expect a
very good accuracy.
Riccardo
- Mensaje original -
ile format.
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
tel.: +34 935801853 ext. 347
e-mail: rrur...@icmab.es
http://www.researcherid.com/rid/D-3676-2011
Man, the dope's that there's still hope
- Mensaje original -
De: "Suman Chowdhury"
Dear user,
In one paper, the authors have used siesta and commented such that "by
calculating pDOS we can conclude that the contribution to the DOS is mainly
due to the edge atoms...". My question is how can it be calculated? Because
pDOS gives u
- Mensaje original -
De: "joyce79928cc ."
> Can you tell me how to do a "egg box" test?
>
>I have searched on the Internet, but I can't understand it.
>Thank you!
>
>Any advice is appreciate.
What about checking the manual too?
Riccardo
- Mensaje original -
De: "Jingxian Yu"
>> In order to facilitate the convergence of a transiesta job, would you
mind to tell us some successful ideas you have tried before?
Guys, notice that you're talking about an option,DM.MixH, that, as Nick already
indicated,
DOES NOT EXIST. At lea
>> they said that this file conclude Fermi level, # k-points, # bands, # Spin
components... but no eigenvalue.
>> can anyone tell me where to find out eigenvalue?
What about all the other numbers? ;)
The lower eigenvalue you are looking for is, in this case, -16.05660 eV.
Riccardo
The z parameter in graphene is meaningless and its only use is to allow a
sufficient thickness of the vacuum buffer to minimize interaction with the
periodic images of your system.
In other words: you should take a large value of az and optimize only the
in-plane lattice vectors.
Riccardo
---
id is simply
1 0 0
0 1 0
0 0 1
Because this will accelerate the convergence...I just want to relax the
structure..Will not use any data for calculation...
--
/*Senior research fellow
Dept. of Physics,
University of Calcutta
Kolkata- 79, West Bengal, India.*/
/* Ph no-+91-9830512232*/
/*
*/
-
Nobody answers this kind of question on the list because they are more than
clearly explained in the manual.
http://tinyurl.com/ooaapwt
Riccardo
- Mensaje original -
De: "Suman Chowdhury"
Para: siesta-l@uam.es
Enviados: Domingo, 21 de Septiembre 2014 7:57:15
Asunto: Re: [SIESTA-L] How t
>>> 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
>> 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
系碩一
MOBILE：0930287221(中華)
GMAIL：joyce79...@gmail.com <mailto:wisdom4...@gmail.com>
2014-09-17 15:38 GMT+08:00 Riccardo Rurali mailto:rrur...@icmab.es>>:
On 9/17/14 3:57 AM, joyce79928cc . wrote:
Dear Riccardo:
so in your case, when you do the calculation with D
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
It's not that you can, you must.
Riccardo
- Mensaje original -
De: "berna uyanık"
Para: siesta-l@uam.es
Enviados: Martes, 16 de Septiembre 2014 17:20:19
Asunto: [SIESTA-L] Primitive Cell
There are two atoms in graphen's primitive cell. Can I use "NumberOfAtoms 2"
for graphene? Thanks f
still be claimed that running with DM.Tolerance 1E-4 from the
very beginning would lead to less CG steps. I have no hard numbers
against that argument, but I wouldn't say it's the case.
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)
Campus de
http://tinyurl.com/nt7quj4
- Mensaje original -
De: "邵德喜"
Dear everyone:
I really want to know if anyone have encount such a case when we calculate the
transport property of some material :the current goes down with the bias goes
up.
It is also named Negative Differential Resistance
On 3/13/14 3:45 PM, Amar Bahadur wrote:
Dear siesta users,
How can I apply transverse electric field to
the structure?
What is indicated in the manual is not good enough...?
http://departments.icmab.es/leem/siesta/Documentation/Manuals/siesta-3.1-manual/node67.html
R
- Mensaje original -
De: "Roberto Guerra"
Para: siesta-l@uam.es
Enviados: Domingo, 9 de Febrero 2014 11:43:45
Asunto: Re: [SIESTA-L] problem with Ge in LDA with Siesta
> I just wish to note that in all the cases I have treated SIESTA produces
> band gaps much larger than other plane-wave
On 2/6/14 4:00 PM, Hela Ouali wrote:
On 06/02/2014 15:43, Riccardo Rurali wrote:
Dear Siesters,
I am having trouble with Ge in LDA with Siesta.
As is well-known, Ge is a pathological case within DFT-LDA: the gap
shrinks so much that is becomes negative, i.e. Ge is metallic in LDA.
However
g Ge with Siesta ans trying to
recover to "right" (which is wrong in reality...) LDA behavior?
Any help would be greatly appreciated.
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científicas (CSIC)
Campus de Bellater
.
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científicas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 5801853 ext. 347
e-mail: rrur...@icmab.es
http://www.icmab.es/dmmis/leem/
Man, the
ere is no such thing).
Good luck,
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científicas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 5801853 ext. 347
e-mail: rrur...@icmab.es
http://www
micCoordinatesFormat NotScaledCartesianAng # Format for coordinates
%block AtomicCoordinatesAndAtomicSpecies
2.78083947 0.02742816 -11.17845346 1
etc
%endblock AtomicCoordinatesAndAtomicSpecies
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superio
Hi Drogar.
typing your question in google would have been faster...;-)
http://tinyurl.com/p74nsmr
Riccardo
- Original Message -
From: "Drogar"
To: "siesta-l"
Sent: Saturday, July 27, 2013 10:25:43 AM
Subject: [SIESTA-L] resume siesta?
Hello every body
my computer system is shot downe
On 5/24/13 3:45 PM, aouchenni boudjemaa wrote:
I am a new siesta user, I would like ask you how we
can create an fdf file input.
With a text editor.
Riccardo
nd in this case I have
to choose which orbital of atom I want for pdos, do you think ,I should
explicitly use block pdos in my input file for this situation?
thanks so much for your attention
*From:* Riccardo Rurali
>>>in this curve I knew which energies is dominated by pz orbitals, but I want
>>>to know which energy is approximately related to pz orbital of methyle
>>>group. Does pdos help me?
Of course PDOS can help you!
In the PDOS file you have the total density of states decomposed into
('projected'
Dear Giacomo,
>> Can I calculate MAV (PAV) to describe in a reliable way the potential
profile of an ASYMMETRIC, NOT-periodic, interface constituted by an
organic molecule on top of a Metal Oxide surface?
I would say that the non-periodicity and the asymmetric geometry are not issues
for this
Most likely your TS.NumUsedAtomsLeft and TS.NumUsedAtomsRight variables do not
indicate the correct number of atoms of the electrodes.
Riccardo
- Original Message -
From: "Manjeet bhatia"
To: siesta-l@uam.es
Sent: Sunday, July 1, 2012 9:40:03 AM
Subject: [SIESTA-L] tbtrans
sir,
I am
On 04/03/2012 02:35 PM, Huan Tran wrote:
>> Does anybody know if there is a tool to convert
>> pseudopotentials from the abinit format to siesta
>> format?
Yes, there is a way.
Actually somebody already did it for you :)
http://www.icmab.es/dmmis/leem/siesta/Databases/Pseudopotentials/periodict
Dear Marcos,
I'm not sure this is what Feffe wants (and he wants it really bad, because I've
already told him this feature is not available :) ). He would like to see, next
to the list of eigenvalues, the number of electrons of that eigenstate. Like in
most plane-wave codes. With Mulliken analy
Dear Pradeep,
- Original Message -
From: "Pradeep Kumar"
>>> can i install siesta on windows xp operating system?
No, you can't :(
Riccardo
it is periodic in z
diretion. So this question I think need to be further 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 03:3
Dear David,
- Original Message -
okay that was what I've been thinking too. I am calculating a molecular
junction with Au(111) electrodes, the size of the electrode is of course
crucial for the computing time.
However, if I look through the output of different Transiesta examples¹
I fi
Dear Guangping,
- Original Message -
Would you like to explain me what the "Naive supercell factors" and "Internal
auxiliary supercell" actually mean? They are puzzling me a lot.
I don not think 2 mean there is only interactions between the nearest
unitcells. Like what Yunpeng said, he
>> 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: [SIESTA-L] Why do
rived from the range of support for the orbital
basis functions)."
How do you know if that's the case? Can I see this in the output
"internal auxiliary supercell"?
Yes, you can. The third number if the internal auxiliary supercell must
be 2.
Riccardo
--
Riccardo Rura
Hi again.
A colleague made me notice that you have the problem I described when
you try to process a VT file. If what you want in the first place is
working with a VH file everything should be fine.
Riccardo
On 11/3/11 10:03 AM, Riccardo Rurali wrote:
Dear aqing,
the thing is that
../../../src/01_macroavnew_ext/iorho.F90 (unit = 1,
file = 'bulk_Au.VH')
Fortran runtime error: Format present for UNFORMATTED data transfer
supercaq@supercaq-ThinkPad-Edge:~/workfunction$
what is the problem? can anyone help me ?
Thank you very much !
aqing
--
Riccardo Rurali
Institut
If by "reconstructing the wavefunctions" you mean spatially represent them, you
should check the manual of the Denchar utility (in the Util directory of your
Siesta copy), which, among other things, does this one.
Riccardo
- Original Message -
From: "Guangping Zhang"
To: siesta-l@uam.
- Original Message -
From: "lily zheng"
To: siesta-l@uam.es
>> how to fix the question like"siesta: WARNING: Atoms
>> 460 641 too close: rij = 0.351881 Ang" ?
A wild guess: increase the distance between atom 460 and 641...
Riccardo
Just a suggestion:
http://tinyurl.com/3q4ssgj
Riccardo
- Original Message -
From: "Abhishek Sharma"
To: siesta-l@uam.es
Sent: Friday, April 1, 2011 2:18:54 PM
Subject: [SIESTA-L] Optical properties
Dear All
I want to know that which theory is used by siesta to calculate optical
prope
data base).
Can anyone give me some instruction to solve this problem? I appreciate to all
your help.
Sincerely, ---
Loc Duong Dinh
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científ
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
tions? thank you !
2011-03-01
caqhero
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científicas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
routine constr
%endblock GeometryConstraints
Good luck,
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científicas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 5801853 ext. 347
e-ma
Roberto,
I think it is enough to define a Denchar rectangular cell that is larger than
your computational Siesta cell. It's not very nice (you'll see the atoms of the
Siesta cell and the wave function in a larger portion of space, but with the
correct periodicity, boundary conditions,...).
I t
Here it goes:
Original Message
Subject: Re: [SIESTA-L] plot wavefunction at all k-points
Date: Wed, 07 Feb 2007 15:09:39 +0100
From: Riccardo Rurali
Reply-To: Siesta, Self-Consistent DFT LCAO program,
http://www.uam.es/siesta
To: siest...@listserv.uam.es
Dear Zelia,
with a
ith the Denchar utility, distributed with Siesta and stored in the
Util directory. Check out the manual there.
But again, I'm assuming that this what you want to do...
Good luck,
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigacion
ance.
>
> Best regards,
>
> pablo
>
>
>
>
> - Original Message - From: "Riccardo Rurali"
> To:
> Sent: Thursday, February 11, 2010 2:31 PM
> Subject: Re: [SIESTA-L] How to obtain DOS and PDOS?
>
>
>> Hola Gregorio.
structure calculation has not enough k-points. Improve the sample and
the DOS should get better and more similar to what you see when you look
at the band structure.
Best Regards,
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Ci
Obviously I intended this to be a private message.
My apologies for the spamming ;.(
Riccardo
Riccardo Rurali wrote:
> Giacomo,
>
> sul mio PC funziona! Mandami tutti i RHO che vuoi e ti rimbalzo i CUBE.
> Riccardo
>
>
>
> Giacomo Giorgi wrote:
>> Dear All,
&g
ilar posts in the forum but without any reply.
> Could anybody help me, please?
>
>
> Best,
> Giacomo
>
>
>
--
Riccardo Rurali
Institut de Ciència de Materiales de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científicas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Ba
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