I can't get to this linkit seems to be forbidden
Regards
Akshu
On Saturday, July 26, 2014 12:31 AM, zgp121 wrote:
You do not need to replace the files. You should directly download the
whole tar source code for that subversion. Use this link to download the most
recent subve
how you use the EigenChannels commands. That
> would be much of useful. Otherwiese, nothing can be deduced.
>
> 2014-07-25
> 发件人：Akshu
> 发送时间：2014-07-25 21:03
> 主题：[SIESTA-L] EigenChannels problem in Inelastica
> 收件人："siesta-l@uam.es"
> 抄送：
>
>
>
Dear siesta users
When I try to run EigenChannels script in revised subversion of Inelastica
package to get the eigen states I get the following error:
TypeError: main() takes exactly 1 argument (0 given)
Can someone help with this...
Thanks
Akshu
Thanks Thomas it is working now.
> On 24-Jul-2014, at 4:36 pm, Thomas Frederiksen
> wrote:
>
> Dear Akshu,
>
> Thanks for making us aware of the broken link to the Inelastica mediawiki
> page.
>
> Apparently SourceForge has simply retired this service very re
Dear siesta users
I am not being able to open the link
http:///sourceforge.net/apps/mediawiki/inelastica in order to get the
installation notes and documentationit was working a few days back.
Where else can i get the installation notes and documentation?
Thanks in advance
Regards
Akshu
Dear Guangping
Thank you for sharing the code with all of us. Could you please explain its
outputi got one eigen value and remaining all zeroes.
Regards
Akshu
On Saturday, June 28, 2014 6:42 PM, zgp121 wrote:
Yes, it is possible. But in TranSIESTA itself not. You can achive this
Hi,
Is it possible to calculate homo and lumo (mpsh eigen states) of the molecule
sandwiched between two
Electrodes using transiesta ??
> On 28-Jun-2014, at 5:39 pm, "zgp121" wrote:
>
> Dear Jin,
>
> Projected density of states at nonequilibrium (under non zero bias) in
> TranSIESTA should
) or use a post processing tool?
Regards
Akshu
Hi Behnaz
How did I solve your earlier problem regarding netcdf.mod file??
Akshu
Sent from my iPhone
> On 29-Mar-2014, at 12:36 am, Behnaz Bagheri
> wrote:
>
> Dear Siesta users,
>
> I am trying to visualize the eigenchannels with Molekel from this tutorial:
> http://di
Dear Siesta Users
Is it necessary to attach the molecule to the electrodes in order to determine
its transport properties??
Dear nick
I have a question about one of your notes
> 4) I also played with relaxation of the geometry of the SR. So I used several
> CG steps to equilibrate the structure. I expected,
> SIESTA first takes over and does the relaxation and then Transiesta
> calculates the Gree's functions upon th
Dear Siesta users
If we get a non-integral value of Qup-Qdown (no of electrons with spin up -
spin down), does this mean there is a problem with calculation parameters or
pseudopotential?
dear siesta usersi m working on transport properties of a nanotube. After the
transiesta run, the forces on atoms are ~96 eV/Ang, though the system had been
relaxed to <0.04 eV/Ang before. how to deal with this problem???RegardsAkshu
own to be ~96 eV/Ang. Is this
correct? What role does geometry relaxation play in transport calculation?
Regards
Akshu Pahuja
dear siesta user,
It has been mentioned at several places that the large overlap between core and
valence orbitals can be corrected by
a) semi core states
b) non linear core corrections
Then while generating pseudo for a transition element (gadolinium), if semi
core states have been included, th
Dear users
when i try to relax the technetium unit cell using MD.VariableCell T, the
forces on atoms relax to less the 0.04ev and stress tensor is close to zero but
pressure is too large (100Kbar) and hence correct lattice parameter is not
obtained. Where could the problem be...in pseudopotentia
--- On Thu, 5/12/11, akshu hans wrote:
From: akshu hans
Subject: [SIESTA-L] Posible SPAM: bulk modulus for hexagonal cell
To: siesta-l@uam.es
Date: Thursday, May 12, 2011, 1:31 AM
dear siesta users
i need to calculate the bulk modulus in order to test the pseudopotential for
technetium. Tc
dear siesta users
i need to calculate the bulk modulus in order to test the pseudopotential for
technetium. Tc is found in hexagonal structure, so along with varying the
lattice constant, do i need to change 'c' as well?
is it enough to use md.variable cell? how will i know that cell geometry
re
Hi!
I have been trying to generate a GGA pseudo potential for technitium atom. I
get an inconsistent behaviour
in the log derivative for the channels l=1 and l=3, which are actually
unoccupied.Should I change the occupancy of these channels (like putting an
electron in 5p state gives better re
I am trying to calculate the binding energy of a C60 molecule using siesta but
the result obtained(4.4 ev) is quite less as compared to the experimental value
(7.1 ev). Which parameters need to be changed to get more accurate results. I
have used GGA potential from siesta database, DZP basis wit
Hi siesta users
Can anyone please tell me how to calculate electron affinity and ionisation
potential for a molecule (fullerene) using siesta.
Hi siesta users, Could someone please provide me with a pseudopotential for
uranium.Do we need to use different basis sets for U & C while studying
u...@c60 using siesta?
Hi siesta users,
I am a new siesta user trying to reproduce the band structure of a graphene
sheet. but I am not being able to relax the coordinatesthe forces do not
relax beyond 1 ev/Ang. The resulting band structure contains straight lines and
doesnot show any dispersion. I am attaching my
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