Dear Leila
How to add spin in our calculation(when it is not spin polarised)? what do
you mean by that?
Best regards
Akbar
2010/9/14 leila
> Dear Chris,
>
> I just give my opinion.
>
> Just add spin in your calculation, if the electrons do not contribute to
> the magnetic moment, the additiv
Dear Juzar Thingna
Search for
"[SIESTA-L] Installation of Siesta 3.0-rc2: a quick guide for the perplexed"I
hope that would be useful.
Best regards
Akbar jahangiri
On Fri, Jul 30, 2010 at 5:35 PM, Juzar Thingna wrote:
> Hello Everyone,
> I'm trying to install Siesta
read.so) then you should use
> libpthread_nonshared.a, which should appear as lpthread_nonshared in the
> list of libraries.
>
> Marcos
>
>
> On Sat, Jul 24, 2010 at 5:08 PM, akbar jahangiri wrote:
>
>> Dear Marcos
>>
>> Thank you for your guidance.
>>
Dear Marcos
I had the same problem before, it means after doing all stuff before giving
"make" command
I found that there is no "arch,make" file exist in the " Obj" directory.
I should mention there was an error while untar the Siesta package ( which I
don't remember ), so I have downloaded the p
is asking for them
could you please let me know what is the problem?
Best regards
Akbar Jahangiri
2010/7/13 Marcos Veríssimo Alves
> Hi all,
>
> Given that many people are actually having problems compiling whatever
> version of Siesta after 2.x, I have decided to send a small,
> 2010-07-13
> --
> Guangping Zhang
> ------
> 发件人: akbar jahangiri
> 发送时间: 2010-07-13 18:17
> 主 题: Re: [SIESTA-L] Re: Compilation Siesta-rc2
> 收件人: siesta-l@uam.es
>
>
> Dear Zhang
>
> That is fine but I was wo
de the proper arch.make yourself since the code does not give
> out the file automatically.
>
>
> 2010-07-13
> --
> Guangping Zhang
> ------
> 发件人: akbar jahangiri
> 发送时间: 2010-07-10 19:55
> 主 题: [SIESTA-L] Re: Co
Dear Users and Developers
I have a question! How I can compile Siesta-3.0_rc2 ?
Is that a new complete package or I should use is as a part of
Siesta-3.0_rc1 ?
Means ; should I use updated codes and replace them in Siesta-3.0_rc1?
Thank you.
Best regards
Akbar Jahangiri
: creating ./config.status
config.status: creating arch.make
config.status: error: cannot find input file: arch.make.in
==
What can be the problem ?
Thank you
Akbar Jahangiri
On Sat, Jul 10, 2010 at 11:20 AM, akbar jahangiri wrote:
> Dear Sie
x. 2 akbar akbar4096 Jul 10 23:05 wxml
[ak...@mac1 Obj]$
=
Can anyone help please?
Thank you.
Akbar Jahangiri
eventual mistakes
> in the process)
>
> Yours
>
> Jose A. Torres
>
>
>
> On Sat, Jun 12, 2010 at 11:13 AM, akbar jahangiri
> wrote:
>
> Dear Jose A. Torres
>>
>> Thank you very much for your complete answer.
>>
>> Still I have a que
cation of the code is allowed but for your private use.
> - Proper citation is required if the SIESTA calculations helps
> produce some publication.
> See all details in the License documents on line.
>
> Yours,
>
> Jose A. Torres, Ph.D.
> SIESTA Manager
>
>
> On 6/5/2010
Dear Users and Developers
I was wondering if I would like to publish a paper which was written by
using Siesta, or TranSiesta what would be the procedure in order to have
licence, or better to whom should I write or whether can I use the package
with out having licence and permission from develop
Thank you
Best regards
Akbar
On Wed, May 5, 2010 at 7:08 PM, wrote:
> > Dear Users and Developers
> >
> > I have a question .
> >
> > ==> Why We can not use SUPERCELL while having Z-MATRIX in our input file?
>
> To avoid the confusion, I guess,
> which would be otherwise quite perfect.
>
> Best
Dear Users and Developers
I have a question .
==> Why We can not use SUPERCELL while having Z-MATRIX in our input file?
Thank you
Best regards
Akbar Jahangiri
Dear Users and Developers
I have some problems with meanings and definitions in siesta.
I would like to know >>>
1) How Siesta understands that my construction is solid or isolated molecule
or cluster ? In another word when I give any geometry to Siesta (as I know )
it will be considered as an
Dear akram
I suppose what you are saying is by using "Xmgrace".
Thank you
Best regards
Akbar Jahangiri
On Mon, May 3, 2010 at 7:32 PM, akbar jahangiri wrote:
> Dear Andrei
>
> The reason for asking was that, I read ( long back ) in the mailing list,
> someone had writ
Dear Andrei
The reason for asking was that, I read ( long back ) in the mailing list,
someone had written kind of script for that purpose (I am not sure yet ),
and I could not find it.
But you are right, that would be better.
Thank you
Best regards
Akbar Jahnagiri
On Mon, May 3, 2010 at 7:21 P
Dear users and developers
I was wondering whether is there and program or script to shift Fermi level
to zero , and accordingly all the stats in DOS (PDOS) plot?
Thank you
Best regards
Akbar
ver the code is commercial and not open source.
>
> regards,
>
> --- akbar jahangiri ** schrieb am *Fr, 30.4.2010:
> *
>
> *
> Von: akbar jahangiri
> Betreff: [SIESTA-L] Siesta Transiesta NanoLab
> An: siesta-l@uam.es
> Datum: Freitag, 30. April, 2010 09:07 Uhr
>
>
Dear Users and Developers
Does anyone perhaps know whether NANO_LAB (which is a package for
simulation) contains Transiesta or Siesta ?
Best regards
Akbar
ded anymore, in principle. You can calculate the pdos
> directly after the relaxation, in the same run if you wish, using this new
> feature, and still have the eigenvalues file untouched.
>
> Marcos
>
>
> On Wed, Apr 7, 2010 at 3:46 PM, akbar jahangiri wrote:
>
>> Dea
set this parameter to zero then no calculation will be performed.
>
> It is useful, if you want e.g. to create a supercell or get some
> coordinates for other reasons.
>
> Best Regards
>
> Heiko
>
>
>
> akbar jahangiri wrote:
>
>> Dear users
>>
>> I
Dear users
I was wondering why by puting
MaxSCFIterations = 0
All the eigen values in "systemlable.EIG " will become Zero ?( Even fermi
level )
Best wishes
Akbar
Thank you very much
Best regards
Akbar Jahangiri
On Mon, Apr 5, 2010 at 6:00 AM, Jose A. Torres wrote:
> Dear both:
>
> You can find that material in the wiki of the course.
>
> http://wiki.tstutorial.dreamhosters.com/wiki/Main_Page
>
> Go and click at "The Program&quo
Dear Users
I have the same request. If that would be possible!
Thank you
Best regards.
Akbar
On Fri, Apr 2, 2010 at 4:07 PM, Guangping Zhang wrote:
> Dear Transiesta users and developers:
> Who have had taken part in the TranSiesta School Program of December
> 2009?Can you send me a copy
Dear akshu
I never have worked with U but I have a question.
Why do you think you would need two different basis for U and C ?
Thank you.
Akbar Jahangiri
On Thu, Apr 1, 2010 at 3:19 PM, akshu hans wrote:
> Hi siesta users,
> Could someone please provide me with a pseudopotential for u
t, that was my desperate assumption how to reconcile the
> contradiction between symmetry and my current results. I think, they are
> not connected (anyhow).
>
> Best,
> Artem Baskin,
> PhD student,
> University of Illinois at Chicago
>
> On Fri, March 19, 2010 5:39
Dear Artem
Regarding this sentence, i have a question . Are they connected through
plan-wave method ? if yes why?
>>" and structure calculations and dipole moment are
separated things (if only they are not connected somehow through
plane-wave method). "
Best regards
Akbar jaha
Dear Marcos
you wrote :
>> " In other words, if you make a graph of t_{x}/t{1} versus 1/x, it should
ideally give you a line with slope 1. "
Why is that so?
Thank you
Best regards
Akbar Jahangiri
2010/3/19 Marcos Veríssimo Alves
> Guangping,
>
> You are using the w
Dear Matheus
I guess this version has some problems.because i am able to run jobs with
SIESTA-2.0.2 but for the same job with the trunk i faced some problems like
allocated memory and etc.
Best regards
Akbar
On Tue, Mar 9, 2010 at 2:38 AM, Matheus Matos wrote:
> Sorry,
>
> The version is siest
>> LAPACK_LIBS=dc_lapack.a liblapack.a zgesv_lapack.a
> >>
> >> and then
> >> > make
> >>
> >> It compiles at my side.
> >>
> >> Best of luck!
> >>
> >> Peter
> >>
> >>
> >> On Wed,
Dear Hegoi
1) you can use "./configure -h " which gives you an idea what to do.(for
configuration)
2) if you see my discussion with some Friends regarding some difficulties
with compilation in parallel mode you will get some good ideas.i hope it
would be helpful.
" http://www.mail-archive.com
here is the file
On Fri, Feb 26, 2010 at 8:00 PM, akbar jahangiri wrote:
> Dear Friends
>
> Thank you very much.
>
> The problem is not solved completely i was able to compile SIESTA in
> parallel mode but while running still the same output with too many liens
> which a
; Nanoscale Transport Research Group
> Laboratory for Computational Methods in Emerging Technologies
> Cooling Technologies Research Center
> School of Mechanical Engineering
> Purdue University
> Tel: 765 237 9733
>
>
> On Thu, Feb 25, 2010 at 9:13 AM, akba
I saw you were using ifort to compile you should use a mpi compiler. check
>> module avil mpi on your computer.
>>
>> --
>> Zhen Huang
>> Ph.D. Student
>> Nanoscale Transport Research Group
>> School of Mechanical Engineering
>> Purdue University
>>
mputer.
>
> --
> Zhen Huang
> Ph.D. Student
> Nanoscale Transport Research Group
> School of Mechanical Engineering
> Purdue University
> Tel: 765 722 1113
>
>
> Quoting akbar jahangiri :
>
> > Dear Zhen
> >
> > yes, i checked it before but it was not able t
nologies Research Center
> School of Mechanical Engineering
> Purdue University
> Tel: 765 237 9733
>
>
>
> On Thu, Feb 25, 2010 at 1:47 AM, akbar jahangiri wrote:
>
>> Dear Users
>>
>> I have Compile and run siesta in parallel mode.but when i look at m
Dear Andry and Lucas
Thank you very much.
everything is going well untill compiler wants to compile "cdiag_" and "
"cdiag_" whish is giving error as following
___
--
sion.o is produced "on the
> fly": the program is parallel but incorrectly says that it is a serial
> version. To put it right, set
> FC=mpif90 -DMPI
> (the same for NetCDF, add -DCDF there)
> Regards
> Lucas Fernández Seivane
> Ph.D. candidate, CINN-Universidad de Ovied
Dear Andrey
i am sending you the "arch.make" file. as you said i have changed "ifort" to
"mpi90"
befor compiling for parallel mode, and i don't know about -g debug flag it
was like that from the beginig.(what does it present ?)
for adding MPI processor definitions i have read what you suggested (
Dear all Users
Can transiesta " Version 2.6.29 " run in parralel mode?
Thank you
Best regards
Akbar
Dear Users
I have Compile and run siesta in parallel mode.but when i look at my
.out file i see at the bigining that written
Siesta Version: siesta-2.0.2
Architecture : x86_64-unknown-linux-gnu--Intel
Compiler flags: ifort -g
SERIAL version
* Running in serial mode
>> Start of run: 25-FEB-2010
s would be like this
>
> > make zgesv_lapack.a
> change your arch.make to add zgesv_lapack.a to the LAPACK_LIBS
> LAPACK_LIBS=dc_lapack.a liblapack.a zgesv_lapack.a
>
> and then
> > make
>
> It compiles at my side.
>
> Best of luck!
>
> Peter
>
>
&g
y to find the problem.
>
> Best regards,
>
> Peter
>
> On Wed, Feb 24, 2010 at 4:13 AM, akbar jahangiri wrote:
>
>> Dear jason and peter
>>
>> i have still problem the solution which jason suggested to me,it did not
>> work.
>>
>> i was t
> > make zgesv_lapack.a
> and then
> > make
>
> For some reason the zgesv package is NOT compiled by default.
> Hence the first required make statement.
>
> Good luck,
>
> Jason McAfee
>
> On Feb 23, 2010, at 2:46 PM, Peter Koval wrote:
>
> It
Dear users
while compiling transiesta i will get this error
m_ts_aux_rout.o: In function `csolveg':
/home/alibaba/packages/siesta-3.0-b/Src/m_ts_aux_rout.F:344: undefined
reference to `zgesv_'
collect2: ld returned 1 exit status
make: *** [transiesta] Error 1
can anyone help me please ?
Best r
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