时间：2012-01-06 10:54
主题：RE: [SIESTA-L] Transiesta: length of electrode unit cell
收件人：siesta-l
抄送：
As the manual said, the length of electrode unit cell L should satisfy 2*Rmax <
L, where Rmax is maximum cutoff radius of atoms. But how can I know cutoff
radius for atoms?
best wishes,
Yun-Peng
PM
Subject: Re: Re: [SIESTA-L] Transiesta: length of electrode unit cell
Dear Riccardo,
I used to think as what you have said. But when you put up this question, I
look up the third number for the scattering region calculation. I usually find
it to be 1, this number come out from siesta while
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 03:37
主题：Re: [SIESTA-L] Transiesta: length of electrode unit cell
收件人：siesta-l
抄送
Hi Gabriele,
On 01/12/2012 02:53 PM, Gabriele Penazzi wrote:
small numerical differences, you can get very wrong numbers. In other
words what Riccardo says is correct, but I recommend you to be very
careful on this point otherwise your results can be completely wrong!
Gabriele
thanks for the ad
Dear David
2012/1/6 David Egger :
> Hi Riccardo,
>
>
> On 01/05/2012 08:43 PM, Riccardo Rurali wrote:
>>
>>
>> As far as I've understood if you have 2 you are sure things are ok, but
>> having 3 does not mean things are wrong. I think (again, as far as I've
>> understood) that if you have 2 the ma
08
Guangping Zhang
发件人：Riccardo Rurali
发送时间：2012-01-06 03:37
主题：Re: [SIESTA-L] Transiesta: length of electrode unit cell
收件人：siesta-l
抄送：
Dear Guangping,
- Original Message -
Would you like to explain me what the "Naive supercell factors" and "Internal
auxiliary supe
e point out if I am wrong.
Guangping
2012-01-08
Guangping Zhang
发件人：Yunpeng Wang
发送时间：2012-01-06 10:54
主题：RE: [SIESTA-L] Transiesta: length of electrode unit cell
收件人：siesta-l
抄送：
As the manual said, the length of electrode unit cell L should satisfy 2*Rmax <
L, where Rmax is maxi
Hi Riccardo,
On 01/05/2012 08:43 PM, Riccardo Rurali wrote:
As far as I've understood if you have 2 you are sure things are ok, but having 3 does not
mean things are wrong. I think (again, as far as I've understood) that if you have 2 the
matrix is strictly tridiagonal and certain numerical r
es
> Subject: Re: [SIESTA-L] Transiesta: length of electrode unit cell
>
> 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 co
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
ransiesta: length of electrode unit cell
收件人：siesta-l
抄送：
In my case, the third number is 1. I am wondering it that OK?
Yun-Peng
> Date: Thu, 5 Jan 2012 14:10:57 +0100
> From: david.eg...@tugraz.at
> To: siesta-l@uam.es
> Subject: Re: [SIESTA-L] Transiesta: length of electrode unit cell
>
In my case, the third number is 1. I am wondering it that OK?
Yun-Peng
> Date: Thu, 5 Jan 2012 14:10:57 +0100
> From: david.eg...@tugraz.at
> To: siesta-l@uam.es
> Subject: Re: [SIESTA-L] Transiesta: length of electrode unit cell
>
> Hi Riccardo,
>
> On 01/05/2012 0
Hi Riccardo,
On 01/05/2012 01:23 PM, Riccardo Rurali wrote:
Yes, you can. The third number if the internal auxiliary supercell
must be 2.
Riccardo
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 cou
Hi David.
On 1/5/12 10:34 AM, David Egger wrote:
"The electrode must be oriented along the z-axis and the unit cell along
the z-direction must be large enough so that orbitals within the unit
cell only interact with a single nearest neighbor cell (the size of the
unit cell can thus be derived fr
Dear all,
about the electrode, the SIESTA manual says:
"The electrode must be oriented along the z-axis and the unit cell along
the z-direction must be large enough so that orbitals within the unit
cell only interact with a single nearest neighbor cell (the size of the
unit cell can thus be d
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