Dear Nick, Dear All
I wish to thank you for your great help in finding out what went wrong
in my calculations with TBT 4.1.5, on large, spin polarized systems,
(about 400 atoms). The tests cost me about 10 days and lots of worries.
(being an inexperienced SIESTA user, obviously).
Well, the explanation has proven to be the compilation of the code - as
you pointed out in a previous reply. After a careful compilation with
the libraries stated in the manual:
Loading Siesta/4.1.5-intel-2021a
Loading requirement: GCCcore/10.3.0 zlib/1.2.11-GCCcore-10.3.0
binutils/2.36.1-GCCcore-10.3.0 intel-compilers/2021.2.0
numactl/2.0.14-GCCcore-10.3.0 UCX/1.10.0-GCCcore-10.3.0
impi/2021.2.0-intel-compilers-2021.2.0 iimpi/2021a imkl/2021.2.0iimpi-2021a
intel/2021a Szip/2.1.1-GCCcore-10.3.0 HDF5/1.10.7-iimpi-2021a OpenSSL/1.1
cURL/7.76.0-GCCcore-10.3.0 netCDF/4.8.0-iimpi-2021a
netCDF-Fortran/4.5.3-iimpi-2021a METIS/5.1.0-GCCcore-10.3.0
ELPA/2021.05.001-intel-2021a
---
the code works perfectly. The first lines of TNTrans.out are:
TBtrans Version: 4.1.5
Architecture : unknown
Compiler flags: mpiifort -fPIC -O2 -xHost -fp-model precise
PP flags : -DFC_HAVE_ABORT -DF2003 -DMPI -DCDF -DNCDF -DNCDF_4
-DNCDF_PARALLEL -I/cm/shaared/apps/
Libraries : libncdf.a libfdict.a -Wl,-Bstatic -Wl,--start-group
-lmkl_scalapack_lp64 -lmkkl_blacs_i
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
* Running on 48 nodes in parallel
>> Start of run: 14-MAR-2022 15:13:47
************************
* WELCOME TO TBtrans *
************************
...
---
and thereafter the code produces all files in the output that were
required in the TBT input, here below is an example.
I hope that other users may find the information useful.
Kind regards,
Neculai
---
48866 Mar 14 13:56 scat.TBT.CC <http://scat.TBT.CC>
158296 Mar 14 14:49 scat.TBT_DN.ADOS_Left
158296 Mar 14 14:49 scat.TBT_DN.ADOS_Right
17603 Mar 14 14:49 scat.TBT_DN.AVADOS_Left
17603 Mar 14 14:49 scat.TBT_DN.AVADOS_Right
17570 Mar 14 14:49 scat.TBT_DN.AVBDOS_Left
17570 Mar 14 14:49 scat.TBT_DN.AVBDOS_Right
17579 Mar 14 14:49 scat.TBT_DN.AVBTRANS_Left
17579 Mar 14 14:49 scat.TBT_DN.AVBTRANS_Right
57601 Mar 14 14:49 scat.TBT_DN.AVCEIG_Left
57601 Mar 14 14:49 scat.TBT_DN.AVCEIG_Right
17589 Mar 14 14:49 scat.TBT_DN.AVCORR_Left
17589 Mar 14 14:49 scat.TBT_DN.AVCORR_Right
57586 Mar 14 14:49 scat.TBT_DN.AVTEIG_Left-Right
57586 Mar 14 14:49 scat.TBT_DN.AVTEIG_Right-Left
17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Left-Left
17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Left-Right
17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Right-Left
17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Right-Right
158263 Mar 14 14:49 scat.TBT_DN.BDOS_Left
158263 Mar 14 14:49 scat.TBT_DN.BDOS_Right
158272 Mar 14 14:49 scat.TBT_DN.BTRANS_Left
158272 Mar 14 14:49 scat.TBT_DN.BTRANS_Right
518294 Mar 14 14:49 scat.TBT_DN.CEIG_Left
518294 Mar 14 14:49 scat.TBT_DN.CEIG_Right
158282 Mar 14 14:49 scat.TBT_DN.CORR_Left
158282 Mar 14 14:49 scat.TBT_DN.CORR_Right
186434408061 Mar 14 14:49 scat.TBT_DN.nc <http://scat.TBT_DN.nc>
518279 Mar 14 14:49 scat.TBT_DN.TEIG_Left-Right
518279 Mar 14 14:49 scat.TBT_DN.TEIG_Right-Left
158267 Mar 14 14:49 scat.TBT_DN.TRANS_Left-Left
158267 Mar 14 14:49 scat.TBT_DN.TRANS_Left-Right
158267 Mar 14 14:49 scat.TBT_DN.TRANS_Right-Left
158267 Mar 14 14:49 scat.TBT_DN.TRANS_Right-Right
529 Mar 14 13:56 scat.TBT.KP <http://scat.TBT.KP>
158296 Mar 14 14:22 scat.TBT_UP.ADOS_Left
158296 Mar 14 14:22 scat.TBT_UP.ADOS_Right
17603 Mar 14 14:22 scat.TBT_UP.AVADOS_Left
17603 Mar 14 14:22 scat.TBT_UP.AVADOS_Right
17570 Mar 14 14:22 scat.TBT_UP.AVBDOS_Left
17570 Mar 14 14:22 scat.TBT_UP.AVBDOS_Right
17579 Mar 14 14:22 scat.TBT_UP.AVBTRANS_Left
17579 Mar 14 14:22 scat.TBT_UP.AVBTRANS_Right
57601 Mar 14 14:22 scat.TBT_UP.AVCEIG_Left
57601 Mar 14 14:22 scat.TBT_UP.AVCEIG_Right
17589 Mar 14 14:22 scat.TBT_UP.AVCORR_Left
17589 Mar 14 14:22 scat.TBT_UP.AVCORR_Right
57586 Mar 14 14:22 scat.TBT_UP.AVTEIG_Left-Right
57586 Mar 14 14:22 scat.TBT_UP.AVTEIG_Right-Left
17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Left-Left
17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Left-Right
17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Right-Left
17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Right-Right
158263 Mar 14 14:22 scat.TBT_UP.BDOS_Left
158263 Mar 14 14:22 scat.TBT_UP.BDOS_Right
158272 Mar 14 14:22 scat.TBT_UP.BTRANS_Left
158272 Mar 14 14:22 scat.TBT_UP.BTRANS_Right
518294 Mar 14 14:22 scat.TBT_UP.CEIG_Left
518294 Mar 14 14:22 scat.TBT_UP.CEIG_Right
158282 Mar 14 14:22 scat.TBT_UP.CORR_Left
158282 Mar 14 14:22 scat.TBT_UP.CORR_Right
186434408059 Mar 14 14:22 scat.TBT_UP.nc <http://scat.TBT_UP.nc>
518279 Mar 14 14:22 scat.TBT_UP.TEIG_Left-Right
518279 Mar 14 14:22 scat.TBT_UP.TEIG_Right-Left
158267 Mar 14 14:22 scat.TBT_UP.TRANS_Left-Left
158267 Mar 14 14:22 scat.TBT_UP.TRANS_Left-Right
158267 Mar 14 14:22 scat.TBT_UP.TRANS_Right-Left
158267 Mar 14 14:22 scat.TBT_UP.TRANS_Right-Right
---
On 3/11/22 15:08, Nick Papior wrote:
Hi,
And could you attach the input and output again... The last output
clearly showed that you had not put those flags in. So I am guessing
you are doing the same thing again....
Please, always attach input and output!
And you write something about tbt.t.eig true which does not make
sense... As I suggested previously, please check the output to see if
it will write 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, <neculai.plug...@imt.ro>
wrote:
Hi, All
I have the following flags in the input: section for TBT :
...
TBT.DOS.A.All true
TS.SolutionMethod btd
TS.BTD.Pivot atom+rev-CM+Left
%block TBT.k
diag 3 3 1
%endblock
%block TBT.Contours
line
%endblock TBT.Contours
%block TBT.Contour.line
part line
from -15. eV to 10. eV
delta 0.02 eV
method mid-rule
%endblock TBT.Contour.line
TBT.T.Bulk true
TBT.DOS.Elecs true
TBT.T.Eig 5
TBT.T.All true
TBT.T.Out true
TBT.Symmetry.TimeReversal false
TBT.Current.Orb true
However, the code does not yield "the equivalent eigenvalue files"
for TBT.T.Eig true
Nor the *.nc files for spin_UP/DN
Here I list the TBT output files I get:
195116 Feb 12 18:54 scat.TBT.CC <http://scat.TBT.CC>
350488 Feb 12 19:19 scat.TBT_DN.ADOS_Left
350488 Feb 12 19:19 scat.TBT_DN.ADOS_Right
70103 Feb 12 19:19 scat.TBT_DN.AVADOS_Left
70103 Feb 12 19:19 scat.TBT_DN.AVADOS_Right
70074 Feb 12 19:19 scat.TBT_DN.AVTRANS_Left-Right
350459 Feb 12 19:19 scat.TBT_DN.TRANS_Left-Right
297 Feb 12 18:54 scat.TBT.KP <http://scat.TBT.KP>
350488 Feb 12 19:06 scat.TBT_UP.ADOS_Left
350488 Feb 12 19:06 scat.TBT_UP.ADOS_Right
70103 Feb 12 19:06 scat.TBT_UP.AVADOS_Left
70103 Feb 12 19:06 scat.TBT_UP.AVADOS_Right
70074 Feb 12 19:06 scat.TBT_UP.AVTRANS_Left-Right
350459 Feb 12 19:06 scat.TBT_UP.TRANS_Left-Right
What is wrong/missing in my TBT input ?
Thank you for your comments,
Neculai
On 3/11/22 07:36, Nick Papior wrote:
Please see my response 2 days ago, it seems that you are missing
flags in the input file.
/Nick
On Thu, 10 Mar 2022, 22:02 Neculai PLUGARU,
<neculai.plug...@imt.ro> 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, this is also
reflected in tbt.out which lists 0 transmission eigenvalues
should be calculated. So nothing wrong there.
Absolutely correct. The meaning of this piece of information
was to show that without specifications for additional data,
particularly TBT.T.EIG, the code works alright.
2) your scat-dn and scat-up. The output of the tbtrans runs
tbt-dn.out and tbt-up.out have these lines:
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES ....
Correct. This happens when one follows the discussion since
2017, trying to perform two calculations (but using TBT
4.1.5) for spin_UP/DN. The code produces the (empty)
scat.TBT_UP/DN.CEIG_Left files and huge scat.TBT_UP/DN.nc
files. It has been just a test of that approach, it failed
and this is understandable because it is a different version.
Now, just to complete the information, this is what one gets
with TBT 4.1.5 when using the attached scat.fdf input asking
for specific output data (I also attach the tbt.out)
195116 Feb 12 18:54 scat.TBT.CC <http://scat.TBT.CC>
350488 Feb 12 19:19 scat.TBT_DN.ADOS_Left
350488 Feb 12 19:19 scat.TBT_DN.ADOS_Right
70103 Feb 12 19:19 scat.TBT_DN.AVADOS_Left
70103 Feb 12 19:19 scat.TBT_DN.AVADOS_Right
70074 Feb 12 19:19 scat.TBT_DN.AVTRANS_Left-Right
350459 Feb 12 19:19 scat.TBT_DN.TRANS_Left-Right
297 Feb 12 18:54 scat.TBT.KP <http://scat.TBT.KP>
350488 Feb 12 19:06 scat.TBT_UP.ADOS_Left
350488 Feb 12 19:06 scat.TBT_UP.ADOS_Right
70103 Feb 12 19:06 scat.TBT_UP.AVADOS_Left
70103 Feb 12 19:06 scat.TBT_UP.AVADOS_Right
70074 Feb 12 19:06 scat.TBT_UP.AVTRANS_Left-Right
350459 Feb 12 19:06 scat.TBT_UP.TRANS_Left-Right
Still, no output for
SystemLabel.TEIG_<1>_<2>
SystemLabel.BDOS_<>
SystemLabel.BTRANS_<>
SystemLabel.CORR_<>
SystemLabel.TRANS_<1>_<1>
as well as for SystemLabel.TBT_UP/DN.nc files, although
tbt.out says that the job was executed without error.
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.
Please, is there anything wrong in the here-attached *fdf
file comparing with your input for the spin polarized
graphene input ?
Thank you, very much, for your comments and suggestion wrt
the compilation of TBT when using intel compilers; I have had
painstaking experiences in the past with that. I will ask the
system administrator to recompile the code paying more
attention to the optimization flags, indeed.
Kind regards,
Neculai
On 3/9/22 14:15, Nick Papior wrote:
Hi,
This is what I can find:
1) your scat.fdf does not ask for transmission eigenvalues.
I.e. I can't find TBT.T.Eig in scat.fdf, this is also
reflected in tbt.out which lists 0 transmission eigenvalues
should be calculated. So nothing wrong there.
2) your scat-dn and scat-up. The output of the tbtrans runs
tbt-dn.out and tbt-up.out have these lines:
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 46 PID 17638 RUNNING AT imt01
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
indicating a prematurely ending job. Always check whether
your jobs are done. That information could be of a number of
reasons that I don't have any knowledge about.
Sometimes intel compilers are extremely aggressive in
optimizations, and this could be what is causing problems.
Try lowering the optimization level, or ask the admins on
your cluster why the jobs ended prematurely.
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
<neculai.plug...@imt.ro>:
Hello, Nick
Thank you for your help. I have delayed my message
because I have made several tests to be more explicit
about the problems I face with TBT 4.1.5. So, here are
the answers to your questions:
1) I attach my input files; now there are three of them,
because I found and followed this discussion since
2017-01-24, regarding TBT 4.1-b3, and somehow the
present situation with TBT 4.1.5 is similar, but still
different.
https://bugs.launchpad.net/siesta/+bug/1658896
"spin polarized tbtrans calculation"
In my calculations of the eigen channels, the first one
(denoted here below scat-up) stops after producing the
files for the spin UP. Then, in an independent TBT
calculation, scat-dn, with the line
TBT.Spin 2
included in *fdf, one obtains all the files for the
spin-DOWN channel.
However, the code gives the output for both spin
channels (but not the files mentioned in my first
message) in the case that one does not specify in the
input the request for the eigen channels and other
data,( this is calculation denoted scat).
2) I also attach the tbt.out files, for conformity;
3) Below, I list the files generated by TBtrans 4.1.5
for the two independent calculations spin-up/spin-dn, as
well as for the calculation without the TBT.T.Eig 5, and
other supplimentary lines.
scat-up
195116 Mar 7 10:17 scat.TBT.CC <http://scat.TBT.CC>
529 Mar 7 10:17 scat.TBT.KP
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzY3OCR0PzAsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/OmYxOmc0Njc6OjdmZmZgNDQwNGQ0Z2czMzY6OjI2ZDcxNDBnZ2ZmNSR2PzM0NjQ7MzI2OzMkc2tmPzAwQ0A6Q1p6MjA0MzcxLzAwQ0A6Q1szMjA0MzcxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzIkamZuPzI=&url=http%3a%2f%2fscat.TBT.KP>
630796 Mar 7 11:58 scat.TBT_UP.ADOS_Left
70103 Mar 7 11:58 scat.TBT_UP.AVADOS_Left
70070 Mar 7 11:58 scat.TBT_UP.AVBDOS_Left
70079 Mar 7 11:58 scat.TBT_UP.AVBTRANS_Left
70089 Mar 7 11:58 scat.TBT_UP.AVCORR_Left
630763 Mar 7 11:58 scat.TBT_UP.BDOS_Left
630772 Mar 7 11:58 scat.TBT_UP.BTRANS_Left
178 Mar 7 11:58 scat.TBT_UP.CEIG_Left
630782 Mar 7 11:58 scat.TBT_UP.CORR_Left
745686907872 Mar 7 11:58 scat.TBT_UP.nc
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzY3OCR0PzAsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/YTU0YWA6NTM0NDczMDdjMzc3YTE2M2AwNTFmMWdnMDs2YTRjNTZnMiR2PzM0NjQ7MzI2OzMkc2tmPzAwQ0A6Q1p6MjA0MzcxLzAwQ0A6Q1szMjA0MzcxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzIkamZuPzI=&url=http%3a%2f%2fscat.TBT_UP.nc>
--
scat-dn
78116 Mar 7 14:29 scat.TBT.CC <http://scat.TBT.CC>
252796 Mar 7 15:11 scat.TBT_DN.ADOS_Left
28103 Mar 7 15:11 scat.TBT_DN.AVADOS_Left
28070 Mar 7 15:11 scat.TBT_DN.AVBDOS_Left
28079 Mar 7 15:11 scat.TBT_DN.AVBTRANS_Left
28089 Mar 7 15:11 scat.TBT_DN.AVCORR_Left
252763 Mar 7 15:11 scat.TBT_DN.BDOS_Left
252772 Mar 7 15:11 scat.TBT_DN.BTRANS_Left
178 Mar 7 15:11 scat.TBT_DN.CEIG_Left
252782 Mar 7 15:11 scat.TBT_DN.CORR_Left
298284813762 Mar 7 15:11 scat.TBT_DN.nc
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzY3OCR0PzAsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MTpkZmA7MDo0YzA6NzE0YWBhZjNkMDoyNWY2NjJgN2E7YGEzMDZnNCR2PzM0NjQ7MzI2OzMkc2tmPzAwQ0A6Q1p6MjA0MzcxLzAwQ0A6Q1szMjA0MzcxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzIkamZuPzI=&url=http%3a%2f%2fscat.TBT_DN.nc>
529 Mar 7 14:29 scat.TBT.KP
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzY3OCR0PzAsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/OmYxOmc0Njc6OjdmZmZgNDQwNGQ0Z2czMzY6OjI2ZDcxNDBnZ2ZmNSR2PzM0NjQ7MzI2OzMkc2tmPzAwQ0A6Q1p6MjA0MzcxLzAwQ0A6Q1szMjA0MzcxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzIkamZuPzI=&url=http%3a%2f%2fscat.TBT.KP>
--
scat
195116 Feb 11 06:11 scat.TBT.CC <http://scat.TBT.CC>
350488 Feb 11 06:36 scat.TBT_DN.ADOS_Left
350488 Feb 11 06:36 scat.TBT_DN.ADOS_Right
70103 Feb 11 06:36 scat.TBT_DN.AVADOS_Left
70103 Feb 11 06:36 scat.TBT_DN.AVADOS_Right
70074 Feb 11 06:36 scat.TBT_DN.AVTRANS_Left-Right
225823297 Feb 11 06:36 scat.TBT_DN.nc
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzY3OCR0PzAsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/MTpkZmA7MDo0YzA6NzE0YWBhZjNkMDoyNWY2NjJgN2E7YGEzMDZnNCR2PzM0NjQ7MzI2OzMkc2tmPzAwQ0A6Q1p6MjA0MzcxLzAwQ0A6Q1szMjA0MzcxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzIkamZuPzI=&url=http%3a%2f%2fscat.TBT_DN.nc>
350459 Feb 11 06:36 scat.TBT_DN.TRANS_Left-Right
297 Feb 11 06:11 scat.TBT.KP
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzY3OCR0PzAsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/OmYxOmc0Njc6OjdmZmZgNDQwNGQ0Z2czMzY6OjI2ZDcxNDBnZ2ZmNSR2PzM0NjQ7MzI2OzMkc2tmPzAwQ0A6Q1p6MjA0MzcxLzAwQ0A6Q1szMjA0MzcxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzIkamZuPzI=&url=http%3a%2f%2fscat.TBT.KP>
350488 Feb 11 06:24 scat.TBT_UP.ADOS_Left
350488 Feb 11 06:24 scat.TBT_UP.ADOS_Right
70103 Feb 11 06:24 scat.TBT_UP.AVADOS_Left
70103 Feb 11 06:24 scat.TBT_UP.AVADOS_Right
70074 Feb 11 06:24 scat.TBT_UP.AVTRANS_Left-Right
225823295 Feb 11 06:24 scat.TBT_UP.nc
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVw4MzY3OCR0PzAsMiRrZj8yMzgyMyRxa2VsY3Z3cGc/YTU0YWA6NTM0NDczMDdjMzc3YTE2M2AwNTFmMWdnMDs2YTRjNTZnMiR2PzM0NjQ7MzI2OzMkc2tmPzAwQ0A6Q1p6MjA0MzcxLzAwQ0A6Q1szMjA0MzcxJHBhcnY/cWtncXZjL25Cd2NvLGdxJGE/OzIkamZuPzI=&url=http%3a%2f%2fscat.TBT_UP.nc>
350459 Feb 11 06:24 scat.TBT_UP.TRANS_Left-Right
--
I have also tested the example for graphene (spin
unpolarized calculation) and it produced all required
output, without error.
I hope these information can be useful for you to detect
either what I miss or has to be fixed in TBT.
Kind regards,
Neculai
On 3/4/22 23:27, Nick Papior wrote:
Hi,
1) what is your input file
2) what does the top 10 lines of the tbtrans output say?
3) do you have the netcdf file SystemLabel.TBT.nc
<https://protection.puc.rediris.es/fmlurlsvc/?fewReq=:B:JVE3PDk4Nyt7MD8jPStkaTA9PDc9PCt+ZGpjbHl4f2gwbGw8NG86Pz04a2k/aTw0PzhoOTs7bmtpPDs0bz85aTk1bzo/NGg8bCt5MDw7OTs5PzQ/NDgrfGRpMD8/OUFeSEpJPT09OTw0ID8/OUFeSEpLPT09OTw0K39ufXkwfmRofnlsIGFNeGxgI2h+K24wND0rZWlhMD0=&url=http%3a%2f%2fSystemLabel.TBT.nc>
present in your calculation folder?
Den fre. 4. mar. 2022 kl. 22.07 skrev Neculai PLUGARU
<neculai.plug...@imt.ro>:
Dear SIESTA Community
I use SIESTA 4.1.5 and the associated TS and TBT.
TBtrans was compiled following the instructions in
the TBtrans manual, using NETCDF-4 and MKL libs.
I want to calculate the eigen channels for the
transmission matrix for a spin-polarized system.
For that purpose we have set the following flags in
the TBT input:
TBT.Verbosity 8
TBT.T.Bulk true
TBT.T.All true
TBT.T.Eig true
TBT.T.Eig 5
TBT.T.Out true
TBT.Symmetry.TimeReversal F
TBT.Current.Orb true
But the TBT calculation does not provide the files
SystemLabel.TEIG_<1>_<2>
SystemLabel.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 Institute for R&D in Microtechnologies
(IMT-Bucharest)
Simulation, Modelling and Computer-Aided Design -
Laboratory L5
126A, Erou Iancu Nicolae Street, 077190, Ilfov
Bucharest, ROMANIA
E-mail: neculai.plug...@imt.ro
Tel: +4021 269 0777
https://www.imt.ro
*******************************************************
--
SIESTA is supported by the Spanish Research Agency
(AEI) and by the European H2020 MaX Centre of
Excellence (http://www.max-centre.eu/)
--
Kind regards Nick
--
Kind regards Nick
--
SIESTA is supported by the Spanish Research Agency (AEI) and
by the European H2020 MaX Centre of Excellence
(http://www.max-centre.eu/)
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
