Problem with fix/ttm

dear users,

I am trying to include some electron analysis in metallic materials like silver and copper. I am slightly confused regarding the methodology of doing it.
Can we use fix/ttm along with fix/NVE to include the electron effects in a finite size domain (few nanometers of size) ?

Thanks
VC
I

Fix TTM has to do with the temperature of electrons. I suggest
you read the papers cited by its doc page. If you want some
other arbitrary effect due to electrons, then the answer to your Q is no.

Steve

steve,

Are there any example programs available for “fix/ttm” command on any material? I couldn’t find any in the EXAMPLES folder.
I tried to run some on my own. But they were terminated with “segmentation fault” message. If anyone has used “fix/ttm” command for any purpose please let me know.

Thanks
VC

Paul probably has some example scripts.

Steve

Yes, here's an example script (please see attached).

Paul

solid.in (957 Bytes)

initialTs (146 Bytes)

Steve,

I want to make sure the units of rho_e in fix/ttm is no. of electrons/Ang^3 in “metal” units. Since in the units command, its been mentioned that units of density are “grams/cm^3”, i am little confused.

Thanks
Ajit

Paul will have to answer this. The doc page says electrons/volume, so
that should be # per Angs^3 in metal units. Density is something else,
used by some other commands. If that's what fix ttm wanted, the
doc page should say density units.

Steve

Yes, the docs say:

"rho_e = electronic density (electrons/volume units)"

So it should be number of electrons per angs^3 if you're using metal units.

Paul