[Smeagol-discuss] Smeagol examples

[寇良志]

Dear Ivan and every smeagol user

I have run the smeagol examples. However, there are some differences comparing with your attached output files.

For the first two examples (Au_wire_1kp and Au_wire_4kp), the results (including the *.TRC, *.CUR etl) are almost same to yours. But we note that, there are some discrepancys for the following energy parameters in the "out" file:
Our results are:
siesta: Ena     =        15.344394
siesta: Eharris =     -1647.976798
siesta: Etot    =     -1648.041394
siesta: FreeEng =     -1648.041394
Your results are:
siesta: Ena     =       731.942850
siesta: Eharris =      -930.824171
siesta: Etot    =      -922.648096
siesta: FreeEng =      -922.648096

However, the serious problems occure in the third example. The datas in the *.TRC and *.CUR files we obtained are at least 3 or 4 orders of magnitude lower than your datas. In addition, the energy differents described above still exist.

I attached the five output files of the third example we obtained. 

Could you please provide some suggestions, and tell us what is the problem? 

Thanks a lot !

PS: All of the parameters and pseudopotentials we used are exactly those you provided. The soft version to run the examples is siesta13flp+smeagol1.1.0.b

2009-04-17 



Kou Liangzhi
Institute of NanoScience, NanJing University of Aeronautics and Astronautics, NanJing, China.



发件人： Ivan Rungger 
发送时间： 2009-04-14  23:31:28 
收件人： smeagol-discuss 
抄送： 
主题： [Smeagol-discuss] Smeagol examples 
 
Hello,
   since different smeagol users have asked me to provide some simple
example systems with which to check whether the output of the code they
compiled is correct, here I post a tar archive with 3 different test
systems:
1)Au_wire_1kp: A gold wire with 8 gold atoms
2)Au_wire_1kp: A gold wire with 8 gold atoms, 4 k-points are used in the
plane perpendicular to the transport. There is no need to use k-points
for a wire, here I just added them for testing the k-points routines.
The results must be identical to the ones without k-points.
3)Au_Au3_Au: a gold cacitor with 3 gold atoms joining the two gold
surfaces. The conductance of this wire at the Fermi energy is about one.
Whereas the bias was applied in an artificial way in the first two
examples (which are modified versions of those provided with the smeagol
source code), this example represents a real physical system.
All the directories contain the necessary leads and scattering-region
input files, and also the used Au pseudopotential. These systems are
intended for small tests, the aim is not to simulate real physical
systems (especially the gold wires are completely unphysical at finite
bias). All the calculations were run with the parallel version of the
code (I suggest using that one). In the output directory there is the
main output of the code. It contains the following files:
1)out: standard output
2)buffer.out
3).CHR file
4).TRC: transmission coefficient. There is also a rescaled *.TRC file
called *.TRC.rescaled, where the transmission has been divided by the
number of k-points,  the Fermi energy has been set to 0 and the units of
the energy axis are in eV.
5).CUR file for the current.
These output files can be used as reference to check the calculated results.
Cheers,
 Ivan
-- 
=================================================
Ivan Rungger,
School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
=================================================
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