>
> Guangping Zhang
>
>
>
> å件人: yo...@df.ufscar.br
> åéæ¶é´: 2010-05-11 00:31
> 主 é¢: Re: Re: [SIESTA-L] why transiesta can not get convergence
> æ¶ä»¶äºº: siesta-l@uam.es
>
>
>
> Hi again,
>
> Once time, i tried to change this values
Hello,
Did any of you ever encounter a problem with the XML files?
I am trying to reach the core of the problem and so far all fingers point at
the Fox subroutines that deal with XML files.
Any comments?
Cheers,
Kemal
: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi again,
Once time, i tried to change this values, but without results at
convergence. My Solution was increase the scat region with electrode
layers. The convergence is better with SZ and SZP basis. You can try use
Thanks again.
2010-05-11
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-11 00:31
主 题: Re: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi again,
Once time, i tried to change this values, but without results at
convergence. My Solution was increase
>
>
>
> å件人: yo...@df.ufscar.br
> åéæ¶é´: 2010-05-10 11:16
> 主 é¢: Re: [SIESTA-L] why transiesta can not get convergence
> æ¶ä»¶äºº: siesta-l@uam.es
>
>
>
>
> Hi,
> I don't understand in details the variable OccupationFunction too, but
>
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-10 11:16
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi,
I don't understand in details the variable OccupationFunction too, but
there is reference in the manual. In page 55 of pdf siesta-
enought number of electrode layers.
Thanks for your exchanging.
2010-05-10
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-10 11:16
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi,
I don't understand in details the variable OccupationFunction too
Dear yoshi,
Thank you very much!
2010-05-10
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-10 11:16
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi,
I don't understand in details the variable OccupationFunction too, but
there is referen
4.
It is not enought?
Thanks !
2010-05-09
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-09 21:42
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
About this problem,
You can include more electrode structures in scattering region. This
should increase
Dear Kemal Bagci,
I think my installation is OK.
So I think this is not the case as yours.For I can calculation others normally.
Thanks.
2010-05-10
Guangping Zhang
发件人: Kemal Bagci
发送时间: 2010-05-10 00:08
主 题: Re: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Well, in my case, the problem happened when I was running a sample given to
me by a friend.
He has successfully ran and completed the execution, without any problems of
neither reading the file nor convergence.
Thus I was assuming it was a problem of my installation or something else.
Any clues?
21:42
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
About this problem,
You can include more electrode structures in scattering region. This
should increase the convergence.
There are two way to perform scf:
OccupationFunction MP
or the default
About this problem,
You can include more electrode structures in scattering region. This
should increase the convergence.
There are two way to perform scf:
OccupationFunction MP
or the default
OccupationFunction FD
if you use the MP, you can use high temperatures, like 600-700. But bewa
Dear Kemal Bagci,
This is the first time a encountered.I have a serial of systems which have a
little difference.And the other systems are OK,but this system only.
Thanks.
2010-05-09
Guangping Zhang
发件人: Kemal Bagci
发送时间: 2010-05-09 20:43
主 题: Re: Re: [SIESTA-L] why transiesta can not
.
By the way, the electrode and the scatterin region calculation must use a same
tempereture for electron smearing ?
Thanks again.
2010-05-09
Guangping Zhang
发件人: Mehmet Topsakal
发送时间: 2010-05-09 18:44
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
If you
Dear Guanping Zhang,
Let me get it straight. Are you saying that you get this error sometimes and
not all the time? I have not made many trials myself, so it might as well be
the case.
Could you please check, when you get the error, do you also get an error
saying 'the TSDM in file doesn't match'
Dear bjnagare,
I use 300K for electron smearing,and I try MixWeight from 0.25 to 0.02,it is no
use.
Thanks for your attention.
2010-05-09
Guangping Zhang
发件人: bjnagare
发送时间: 2010-05-09 18:48
主 题: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Dear sir
: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hello everyone,
I have encountered the same problem. My convergence numbers were much worse
though.
I believed that the problem had to do with reading the .TSHS file obtained from
the electrode run, but I think it is deeper
Dear sir,
Before checking the convergence with increasing temperature, check it with
reducing mixing parameter.
Thanks
On Sun, May 9, 2010 at 4:14 PM, Mehmet Topsakal <
topsa...@unam.bilkent.edu.tr> wrote:
> If you are using DZP, you may need to increase the tempereture to 600-700
> K. SZP usua
If you are using DZP, you may need to increase the tempereture to 600-700 K.
SZP usually converges at 300K.
On Sun, May 9, 2010 at 1:28 PM, Kemal Bagci wrote:
> Hello everyone,
>
> I have encountered the same problem. My convergence numbers were much worse
> though.
>
> I believed that the pro
Hello everyone,
I have encountered the same problem. My convergence numbers were much worse
though.
I believed that the problem had to do with reading the .TSHS file obtained
from the electrode run, but I think it is deeper then that.
If anyone had encountered a similar problem, let's exchange i
Dear transiesta users:
I have encountered a subtle convergence problem, even I use DM.MixingWeight
0.02 ,DM.NumberPulay 5.the siesta calculation can easy get convergence after 40
SCFs.But the transiesta *.TSDE ..
The SCFs like following
transiesta: TSiscf Eharris(eV) E_KS(eV) Free
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