Dear TranSIESTA developers and users,
I have posted the same quesiton before as the attached at the end. But no one
replied. So I turn off the TS.TriDiag option and recalculate the same task.
I have found the results for the positive bias are more or less the same. They
have very small different.
I have mentioned in the first post, when I use the TSDE file of -0.2V to
initialize the task of -0.4V, and there is a warning:
New_DM. Step: 1
Initializing Density Matrix...
ts_iodm: Reading Density Matrix from files
TRANSIESTA: Continuation run
************************
* TRANSIESTA BEGIN *
************************
Read DM has different structure. Fixing...
Although there is no such warnings for larger negative biases, but the current
for -0.4V as well as that of the larger negative biases are nearly one order
bigger than the results without using TS.TriDiag option, such as
-2.47547114E-07 A (with using the TS.TriDiag option) and -3.26144243E-08 A
(without using the TS.TriDiag option) for -0.4V.
Can anyone give me some advice for this question. It puzzles me a lot.
Best
Thanks in advance.
Guangping
2011-06-21
Guangping Zhang
发件人: "Guangping Zhang" <[email protected]>
发送时间: 2011-06-13 15:09
主 题: [SIESTA-L] Unexpected results from TranSIESTA：the use of TS.TriDiag option
收件人: "[email protected]" <[email protected]>
Dear TranSIESTA users:
I have encoutered a question about the use of TS.TriDiag option in TranSIESTA.
I have never used this option before and the results were as the expectation.
But when I tried this option, I got an unexpected result.
I always use a lower voltage .TSDE file to inite the higher voltage task. And
there is nothing unusual. But when I use the TS.TriDiag option, when I use the
.TSDE file of -0.2V to inite the -0.4V task, there is a warning as the
following and the transmission spectrum of -0.4V has a sudden change compared
to that of -0.2V.
New_DM. Step: 1
Initializing Density Matrix...
ts_iodm: Reading Density Matrix from files
TRANSIESTA: Continuation run
************************
* TRANSIESTA BEGIN *
************************
Read DM has different structure. Fixing...
the two input files are the same expect for the voltage option. As my
experience, when DM has a different structure, it is always becasue of a
different basis set or different geometry structure. So I can not understand my
case. But for other voltages, there is no such warnings.
My questions:
(1): Is there something to take care when using the TS.TriDiag option?
(2): Is there someone experienced in the use of this option, please give some
advice on how to use it.
Best
Yours,
Guangping
2011-06-13
Guangping Zhang
