[DFTB-Plus-User] DFTB+NEGF: the Oxide radius

[Yuranan Hanlumyuang]

Hi,
    I post a sample input files and structure here for testing.  If you
recall,
there is a problem with the oxide radius setting in the cylindrical-gate
part
of the code.  If you catch anything odd in the input, please let me know.
The testing inputs yielded no oxide thickness, in a regular dftb run.

    Furthermore, this set of input could run to completion when I commented
out the line

if(Rmin_ins.lt.Rmin_gate) Rmin_ins=Rmin_gate

     in parcheck.F90, and recompiled dftb. However, the gate length was set
to be longer than the length of the Poisson box.  When we tried to correct
the gate, length we obtained the error

          scfsum: 3  NaN NaN NaN

      In principles, one may test both settings using this set of inputs.
Any comments or solutions are welcome.

Sincerely,
Yuranan Hanlumyuang
University of Houston
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20130416/6ffe0ae7/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: C-C.skf
Type: application/octet-stream
Size: 103478 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20130416/6ffe0ae7/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cnt.gen
Type: application/octet-stream
Size: 30218 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20130416/6ffe0ae7/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftb_in.hsd
Type: application/octet-stream
Size: 1481 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20130416/6ffe0ae7/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftb_in.hsd.drain
Type: application/octet-stream
Size: 788 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20130416/6ffe0ae7/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftb_in.hsd.source
Type: application/octet-stream
Size: 789 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20130416/6ffe0ae7/attachment-0004.obj>