ite the things requested, when you attach the output, could
you comment on the output and your interpretation of what it says
about transmission eigenvalues etc.
On Fri, 11 Mar 2022, 09:39 Neculai PLUGARU,
wrote:
Hi, All
I have the following flags in the input: section for TBT :
s that you are missing flags
in the input file.
/Nick
On Thu, 10 Mar 2022, 22:02 Neculai PLUGARU,
wrote:
Hi, Nick
Thank you, very much, for the checks and your time.
1) your scat.fdf does not ask for transmission eigenvalues. I.e. I
can't find TBT.T.Eig in scat.fdf,
I have just completed the ts_graphene test in the 4.1.5 release in a
spin-polarized configuration with transmission eigenvalues, and
everything seems correctly written.
/ Nick
Den man. 7. mar. 2022 kl. 17.32 skrev Neculai PLUGARU
:
Hello, Nick
Thank you for your help. I have delayed
mLabel.BDOS_<>
SystemLabel.BTRANS_<>
SystemLabel.CORR_<>
SystemLabel.TRANS_<1>_<1>
Is the information in these files listed only in the netcdf format
(*.nc files) ?
Thank you for your help,
Neculai
***********
Dr. Neculai Plugaru
National
..."
- "- your mixing weight is too high"
-"- your convergence parameters too loose during the Siesta SCF
can be discarded.
We shall check the remaining of your comments and further report to the
forum.
Kind regards from Bucharest,
Neculai
********
Hi,
Sorry for the error in the subject of the previous message: it should be
"SIESTA yields negative total energy and TranSIESTA starts with positive
total energy"
Neculai
***
N. Plugaru
National Institute for R in Microtechnologies
Dear SIESTA community
I attempt to perform conductance calculations on a heterostructure with
two interfaces, (slab geometry) which was previously relaxed and then
the SCF calculation produced correct results.
I use SIESTA v4.1-b4, Compiler version: ifort (IFORT) 18.0.5 20180823,
PARALLEL
