Hi every body
I am trying to relax the graphene zigzag nanoribbon supercell but it doesn`t
converge. can any body help me to correct the fdf file.
I do attached my file.
regards
graphene1.fdf
Description: application/vnd.fdf
--
SIESTA is supported by the Spanish Research Agency (AEI) and by t
hi every bodyI simulated graphene surface and a gas molecule near it, and I did
DFT calculation using siesta coad. I want to know how can I calculate the
charge which is transfered from the molecule to surface or vice versa, using
siesta output.
I appreciate any helpzahra
ias Soto C, PhDMaterials Science and NanoEngineeringRice University
On Thu, Jul 27, 2017 at 2:33 PM, Zahra Talebi wrote:
On Thursday, July 27, 2017 11:55 PM, Zahra Talebi
wrote:
Hi every bodyI am a Ph.D student and I am trying to calculate the changes that
adsorption of different gas atom can
On Thursday, July 27, 2017 11:55 PM, Zahra Talebi
wrote:
Hi every bodyI am a Ph.D student and I am trying to calculate the changes that
adsorption of different gas atom can create on graphene surface. I tried the
"NO" and "NO2" as the adsorbent, but my calcul
Hi every bodyI am a Ph.D student and I am trying to calculate the changes that
adsorption of different gas atom can create on graphene surface. I tried the
"NO" and "NO2" as the adsorbent, but my calculation doesnt converg. can any boy
tell me how to solve my problem. may be I have to change a p
Hi every bodyI am a Ph.D student and I am trying to calculate the changes that
adsorption of different gas atom can create on graphene surface. I tried the
"NO" and "NO2" as the adsorbent, but my calculation doesnt converg. can any boy
tell me how to solve my problem. may be I have to change a
hi every body,I have a question about output file in siesta.
there is line in out put which says
"k-point coordinates (Bohr**-1) and weights:"I want to know what is the meaning
of :weight" in this line.
thanks so much
hi every body
I need to obtain H (Hamiltonian) and S (overlap) matrices for my project. I
added the following lines to the fdf file for this purpose:
COOP.Write T SaveHS T and I got Symbolname.fullzBZ.WFSX symbolname.HSX
The manual says, Ishould use hasx2hs but by using this converter I can
hi every body
I need to obtain H (Hamiltonian) and S (overlap) matrices for my project. I
added the following lines to the fdf file for this purpose:
COOP.Write T SaveHS T and I got Symbolname.fullzBZ.WFSX symbolname.HSX
The manual says, Ishould use hasx2hs but by using this converte
hi every body
I need to obtain H (Hamiltonian) and S (overlap) matrices for my project. I
added the following lines to the fdf file for this purpose:
COOP.Write T SaveHS T and I got Symbolname.fullzBZ.WFSX symbolname.HSX
The manual says, Ishould use hasx2hs but by using this converter I cann
hi every body,
To get hamiltonian matrix and over lap matrix, I just add a line to me fdf and
rung siesta, and I got HSX file. now I don`y know how to get Hamiltonian matrix
and over lap matrix from this file. I used hsx2hs and get the HS file but I
cannot use it either.
Hi every body,I want to know how can I get Hamilton y matrix and overlap matrix
after running siesta.
Can any body help me?
nt:
an accurate smooth curve or merely a reasonably looking one,
without strong unphysical fluctuations.
After all, this is just about the graphic representation...
Best regards
Andrei
----- Zahra Talebi a écrit :
>hi every body
i am working on graphene surface, and I got a problem. I am trying th
hias I know about zgnrs, if you want to get right answer you have to passivate
the carbons which are on the edge of nanorobbon by H or F. in that way you will
get the right answer.
hope it help you
On Sunday, July 24, 2016 8:54 AM, maryam jamaati
wrote:
Dear Nick,
Tanks for your kin
hi every body,I am going to do a siesta run for a system with about 300 atom.
so I need a power full system,Is there any online powerfull system which I can
connect and put my run on it to be donethanks have good timezahra
hi every bodyI am working on carbon nanotube. I runed the fdf file with sista
which I would bring it at the end of this e-mail but it didn`t get converged.
does any body knows the problem?here is my fdf file
SystemName nanotube
SystemLabel cnt70
NumberOfAtoms 98
NumberOf
hi every bodyI am working on carbon nanotube. I runed the fdf file with sista
which I would bring it at the end of this e-mail but it didn`t get converged.
does any body knows the problem?here is my fdf file
SystemName nanotube
SystemLabel cnt70
NumberOfAtoms 98
NumberOf
hi,I just tried to run a supercell of graphene with 210 atoms. but my run
doesn`t converg and it also runs so slow. do I have to add any extra line to my
fdf to get the
here is my fdf
SystemName graphene
SystemLabel graphene
NumberOfAtoms 210
NumberOfSpecies 1
%b
I got 17 people reply to my request and thanks to all.
sorry for this unusual request. our university had a problem with renewing its
institution member ship
and that is why i was forced to make that request.
thanks again to all
hi every body,
I need the paper that I paste its abstract here. I would appreciate if anyone
can get it and send it to me
thank you
Phys. Rev. B 16, 577–584 (1977)
Phase diagrams near the Lifshitz point. I. Uniaxial magnetization
Abstract
References
Citing Articles (91)
Page Images
Do
for finding the path for block band line in any structure that you are working
on it you have to follow the following steps.
1- open your structure with xcrysden
2- go to tools- kpath selection
3- it will show your brilloan zone and your reciprocal vectors.
4- select the path as you wish and by s
- Forwarded Message -
From: Zahra Talebi
To: siesta home
Sent: Friday, July 12, 2013 6:23 PM
Subject: [SIESTA-L] queation
hi dear users
I want to run a structure that I did simiulate but my computer is so weak and I
cannot run it by my computer. I wanted to know that
is there
hi dear users
I want to run a structure that I did simiulate but my computer is so weak and I
cannot run it by my computer. I wanted to know that
is there any site which support Siesta code that I can connect and put my fdf
file there to do running and then get my out put files from it.
I would
hi every body,
I runned this fdf with siesta but I don`t know why my DOS diagram doesn`t show
the same band gap as my band structure showes. Can any body tell me about that.
or guid me that how can I solve this question.
regards
nanodisk.fdf
Description: Binary data
hi every body,
does any body knows about the local does and its block. what is the rang of the
energy that we put in it and how it effect the LDOS out put.
thanks
hi dear sara
as you know in this site which I tried before we need the ascii
pseudo-potential output but when I do calculate for lantanium it gave nothings
in the ascii pseudo-potential output so I have no out put. I don`t know what is
the problem.
I checked the output file and it show it stop
hi every body
I am trying to work on a structure which have lantanium, with sithe help of
siesta code so I needed Lantanium psf file. As you know siesta site doesn`t
have it, I tried to generate it but I couldn`t. if any body can generat it or
have it, I would be so thanksfull to have that.
tha
hi
thanks for your quick answer,
I want to see the structure before running siesta. do you have solution for
that.
From: Sanjiv Jha
To: Zahra Talebi
Sent: Thursday, November 29, 2012 7:48 AM
Subject: RE: [SIESTA-L] seeing structure
When you run the .fdf
hi every body
I wanted to know is there a way to see the structure of what we write in fdf by
xcrysden just after writing the fdf, or better to say by knowing the place of
our atoms in our structure and knowing the primitive vectores or supercell
vectores?
Hi to every body,
Does any body has la.psf. if any body hasit send it for me.
thank you.
hi every body.
I like to work on LaAlO3, and I tried to write an fdf which i atttached to this
e-mail. but I couldn`t find the psf file for La. first if any body help me how
to find a psf for La.
I noticed that there is a psf file for La in the basis set part, I used that
psf file, but it gi
hi every body.
I am working on au111 surface. and I tried to run the diffrent number of
layers. In running 4 and 5 layers I got the problem. when I runned siesta for
4 layer and when I watched its structre by xcryden it showes that the first 3
layers are not conncected to the 4th layer. for the
hi
I did work with siesta 2.0.2
and I can explain about block band line for you. in write this block the band
line scale is important too. Int he block of band lines in fact we tell system
to calculate the band structure in what path. and this path shown in the
reciplical area and with reciplic
hi
can you send the file by name ada.XV for me.
thanks
From: Peter Wang
To: siesta-l@uam.es
Sent: Thursday, February 16, 2012 12:55 PM
Subject: Re: [SIESTA-L] Band Structure
latticevectors are wrong.
try to use smaller kgrid_cutoff than lattice constant or to
. but you have to be so carefull in reading
the numbers.
Thanks for sending that file.
Have good times
From: Onur Kavcı
To: Zahra Talebi
Sent: Friday, January 13, 2012 4:39 PM
Subject: Re: [SIESTA-L] Band Gap of MnS
Hi,
Thank you for your interest. How did you
hi,
We have academic licence and I got the sudopotential that I need through this
way from the siesta temporary site.
you can go to siesta temporary site and click on
Proceed to content for registered users
after that another page will open now. because we have the academic licence I
click on
hi
at first put the zip file into the folder and go intothat folder with terminal
and type
$ tar -xvf siesta-3.1
then it will creat a file and you have to go into the new folder.
you will see a file by name Obj there, go into it and type
$ sh ../Src/obj_setup.sh
then
$ ../Src/configur
Hi every body,
I need to install xmgrace on my computer. does any body have its file and the
library files which it needed to instal on centos6 or centos 5.3
thank you
thank you
I got the psf.
From: Alberto Garcia
To: http://www.uam.es/siesta Siesta Self-Consistent DFT LCAO program
Sent: Wednesday, November 16, 2011 7:00 PM
Subject: [SIESTA-L] More versions of Siesta available in interim web site
Dear all,
We have made ava
Hi
I really need some psf files
Please guid me how to get them.
From: Alberto Garcia
To: http://www.uam.es/siesta Siesta Self-Consistent DFT LCAO program
Sent: Wednesday, November 16, 2011 6:59 PM
Subject: [SIESTA-L] Pseudopotential database available in inter
hi
Excuseme I don`t know what you mean by k-resolved density of state. can you
explain about it.
But i know how can you plot the density of states. if you ment that let me know.
From: ali hallal
To: siesta-l@uam.es
Sent: Wednesday, November 16, 2011 2:51 PM
S
Hi every body.
I need the
B.psf and Pb.psf
if any body have them please send them for me.
thank you
hi,
when you have a block like this
%block ProjectedDensityOfStates
Emin Emax etha eigenvalunumbers eV
%endblock ProjectedDensityOfStates
in your fdf, you will have the x.DOS and x.PDOs in your output files. to plot
the x.DOS, you just need xmgrace on your computer. and by typing
$ x
Hi every body,
Unfortunetly I have a problem with SIESTA site and I cannot get the psf files
that I need. if any body have these psf files please send it for me.
I need
Ge.psf Sn.psf Pb.psf B.psf
both for GGA or LDA
thank you.
Hi every body,
Unfortunetly I have a problem with SIESTA site and I cannot get the psf files
that I need. if any body have these psf files please send it for me.
I need
Ge.psf Sn.psf Pb.psf
both for GGA or LDA
thank you.
hi every body
I want to get some good information about PAO basis which has used in siesta,
and also how to calculate the local density, can any body send me a paper or
explenation which disscussed about them.
thank you
hi dear siesta user
I attached my fdf to this e-mail
when I run it with siesta just after a while my run will be stop and these are
the last lines which I can see on terminal.
siesta: k-grid: Number of k-points = 21
siesta: k-grid: Cutoff (effective) = 10.000 Ang
siesta: k-grid: Supercell
hi
I have problem when I run the fdf file that I attached to this e-mail.
Can any body tell me what I have to do and what is my problem?
Thank you.
agnr.fdf
Description: Binary data
hi Fatemeh,
are you study in Iran?
DO you instal siesta completly? at the end of instalation you have to put the
copy of executable siesta into your bin that when you type its command your
computer know it. or put it in the folder whcih you are going to put your fdf
fileand the psudeo potenti
hi
I have problem when I run the fdf file that I attached to this e-mail.
Can any body tell me what I have to do and what is my problem?
Thank you.
agnr.fdf
Description: Binary data
wishes,
Zahra.
From: Abraham Hmiel
To: Zahra Talebi
Cc: siesta home
Sent: Thursday, September 1, 2011 5:35 PM
Subject: Re: [SIESTA-L] graphene
Zahra,
The cause of your incorrect DOS is due to the fact that in graphene, there are
only a few ways of sampling the Brillouin zone while keeping
dear siesta users,
I have a question about partial DOS
When we draw the partial DOS for l=1 it means it caused by Orbital p. Can any
body tell me that how can we get the result for Orbotal px or py or pz?
Can I tell that if I draw the partial DOS for l=1 and m=0 it shows the partial
DOS caused by
DOS. but just by using Mokharestpack instead of Kgrid cutoff with the same fdf
file I can get the correct DOS. I want to know that what had happen that I got
a result like this.
Thanks again,
Zahra
From: "apost...@uni-osnabrueck.de"
To: Zahra Ta
Hi dear users
I am working on graphene. before this I used kgrid Mokharest pack in my fdf
file but just recently I tried kgrid cutoff. it caused that I don`t get the
right DOS. why this happen?
Is it because graphene is two dimention and I cannot use kgrid cutoff for that.
If any body knows
Hi dear users
I am working on graphene. before this I used kgrid Mokharest pack in my fdf
file but just recently I tried kgrid cutoff. it caused that I don`t get the
right DOS. why this happen?
Is it because graphene is two dimention and I cannot use kgrid cutoff for that.
If any body knows the
Hi every body,
I want these papers, but here I don`t reache physical review. B, so if any body
have these papers please send them to me.
Sankey OF, Niklewski DJ (Aug 1989) Ab initio multicenter tight-binding model
for molecular-dynamics simulations and other applications in covalent systems.,
From: Zahra Talebi
To: roz _gh
Sent: Monday, August 8, 2011 1:15 AM
Subject: Re: [SIESTA-L] DOS & BAND STRUCTURE error
hi
About your first error for dos, I canot understand it completly, do you get
error when you want to compile eig2dos.f or when you want to used its compiled
hi
can you send the papers about Mokharestpack which you mentioned here to me
through e-mail
Thank you.
From: Hongyi Zhao
To: siesta-l@uam.es
Sent: Wednesday, August 3, 2011 2:30 PM
Subject: Re: [SIESTA-L] About k_sampling
On 08/03/2011 04:18 AM, Guangping Zhang wrote:
> Dear Hongyi,
> Thank y
Hi dear Hongy,
If I understood your question rightly, you want to know how to put other points
of diffrent Brilloan zone into the block of bandlines.
You need to have xcrysden on your computer.
First run yo fdf by siesta.
then by using xv2xsf and open your case.XSF by xcrysden.
now go to
Hi dear Hongy,
If I understood your question rightly, you want to know how to put other points
of diffrent Brilloan zone into the block of bandlines.
You need to have xcrysden on your computer.
First run yo fdf by siesta.
then by using xv2xsf and open your case.XSF by xcrysden.
now go to to
hi every body.
I tried to do some calculation for armchair graphene nano ribbons. My results
shows that it is a metal. but we know it is semiconductor with the energy gap.
I don`t have a energy gap arround the fermi energy. can any body helps me to
get the right results?
here is the fdf that I
hi every body.
I tried to do some calculation for armchair graphene
nano ribbons. My results shows that it is a metal. but we know it is
semiconductor with the energy gap. I don`t have a energy gap arround
the fermi energy. can any body helps me to get the right results?
here is the fdf that I use
hi every body.
I tried to do some calculation for armchair graphene nano ribbons. My results
shows that it is a metal. but we know it is semiconductor with the energy gap.
I don`t have a energy gap arround the fermi energy. can any body helps me to
get the right results?
here is the fdf that I
From: Zahra Talebi
Subject: graphene nano ribbons
To: "siesta home"
Date: Sunday, July 24, 2011, 9:18 AM
hi every body.
I tried to do some calculation for armchair graphene nano ribbons. My results
shows that it is a metal. but we know it is semiconductor with the energy gap
hi every body.
I did work on graphene with siesta code, and now I want to do some calculation
for graphene nonoribon. If any body have any guid about writing a fdf for
nonoribons please let me know
regards
t; There is a very handy script fmpdos.f.
>
> Follow the instruction, enter value of n, l, m, (n define certain atom
> number,
> l,m enter 0 for all case) define the name of output file, eg. atom 4 I
> define it
> as 4.outAnd you can get the DOS for any atoms you want.
>
>
>
Hi,
I am a new user of siesta and by reading your e-mail a question came to my
mind.
can you tell me that why your fdf doesn`t have the atom coordination block.
thank you
From: Robin H
To: siesta-l@uam.es
Sent: Fri, July 1, 2011 11:32:53 AM
Subject: [SIESTA
value of n, l, m, (n define certain atom number,
l,m enter 0 for all case) define the name of output file, eg. atom 4 I define
it
as 4.outAnd you can get the DOS for any atoms you want.
On Tue, Jun 28, 2011 at 1:40 AM, Zahra Talebi wrote:
Hi every body
>I want to draw a diagram of
hi every body,
I want to write a fdf for two layer of graphit. I mean two layer of graphit and
then vacume. can any body help me that which atom`s coordinate I have to write
into my fdf. or over all can any body helps me to write a correct fdf. I tried
some but they came out wrong.
thank you
hi every body.
If I wanted to use the k-path which I got from xcrysden, and I saved them in a
file, how I have to insert them into my fdf file.
Hi every body
I want to draw a diagram of my case.PDOS out put after running siesta and I
don`t know how to do that.
If any body knows let me know step by step
hi everybody,
I am a new use and I am working with siesta, I got very good results for
graphene. but when I tried to work with full potential with the help of wien2k
I
got problem. by siesta I can show that graphene have a zero gap. but with wien
which work with full potential my dos diagram i
hi ever body
I am a new user and I am working on graphen single layer.
I rune siesta and get some results and by my results I draw the band diagram
but
it has problem. it doesn`t show any pi band. and I have a great gap arround my
fermi energy. can any one tell me what I have to do to get the r
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