Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output

[Neculai PLUGARU]

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 
 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 
 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,  
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 
  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 
  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 

Re: [SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output

[Nick Papior]

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,  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
>  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
>  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, 
> 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
>>   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
>>   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 

[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output

[Neculai PLUGARU]

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
  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
  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 
:



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 

[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output

[Nick Papior]

Den ons. 9. mar. 2022 kl. 14.35 skrev Neculai PLUGARU <
neculai.plug...@imt.ro>:

> 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
>   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
>   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
>

No, and that is because you don't request them in your input file? So you
get what you asked 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 

[SIESTA-L] [***RedIris: Posible SPAM***] [***RedIris: Posible SPAM***] Re: TBtrans output

[Nick Papior]

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 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 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

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)