[CP2K-user] [CP2K:21352] Reproducing NEGF results

[Michael LaCount]

I am trying to reproduce the transmission coefficient plot found in Figure 
4 of the CP2K Electron Transport based on Non-Equilibrium-Greens-Functions 
Method: eCSE 08-09 Technical Report (see attached). From what I can tell 
the system is the same as the one found 
in 'QS/regtest-negf-fft/au111_c6h4s2_gamma_0.50V.inp'. However when I run 
that job unmodified except to add print commands in the NEGF section (see 
below) I don't get anything close to what was found in the Technical 
Report. The job input and output files are attached.

I also have a further question regarding this test. I want to create I-V 
curves, from what I understand I should therefore use the zero bias 
transmission coefficients, and set NEGF/CONTACT/ELECTRIC_POTENTIAL to 0 
correct?

Any clarity on where I am going wrong would be appreciated. 

   &PRINT
     &DOS
       FILENAME device
       FROM_ENERGY -0.2
       N_GRIDPOINTS 401
       TILL_ENERGY 0.2
     &END DOS
     &TRANSMISSION
       FILENAME transm
       FROM_ENERGY -0.2
       N_GRIDPOINTS 401
       TILL_ENERGY 0.2
     &END TRANSMISSION
   &END PRINT

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/e608609a-d8fb-4a1f-b78a-98a4a9a9d7acn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250409/0b279e73/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ecse0809_Technical_Report.pdf
Type: application/pdf
Size: 423056 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250409/0b279e73/attachment-0001.pdf>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: au111_c6h4s2_gamma.inp
Type: chemical/x-gamess-input
Size: 19202 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250409/0b279e73/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CP2K.out
Type: application/octet-stream
Size: 34052 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250409/0b279e73/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: au111_c6h4s2_gamma_0.50V-device-0-1.dos
Type: application/octet-stream
Size: 27469 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250409/0b279e73/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: au111_c6h4s2_gamma_0.50V-transm-0-1.transm
Type: application/octet-stream
Size: 27495 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250409/0b279e73/attachment-0005.obj>