get ionic temperature and electronic temperature in ttm

DL_POLY
1

Hi,
I am using the ttm function of DL_PLOY and have a trouble in getting ionic and electronic temperature. I want to output the electronic and ionic temperature of each cells. According to the manual, two commands ttm stats and ttm traj can export the electronic and ionic temperature. However, the ttm stats can only export the minimum, maximum, mean, and sum temperature, while ttm traj can only export the temperature frofile along y direction. Is there any commands can export the temperature of each cell or export the temperature profile along z direction? As a beginner to DL_PLOY, I am confusing to generate the CONFIG file and analyze the HISTORY file. Is there tools for generate CONFIG file and analyze the HISTORY file?
Any suggestion will be appreciated.

Best,
Jacob

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2

Hi Jacob,

As far as I know, ttm traj is the closest to what you are looking for.

Regarding CONFIG generation, there must be a file in the “utility” folder (created when you compile the code), called genlat.f, which you can use to generate CONFIG files.

You can also use the atomsk code to generate CONFIG files:

https://atomsk.univ-lille.fr/index.php

https://atomsk.univ-lille.fr/doc.php

Regarding the HISTORY file, it depends what information you need. In the same “utility” folder there is a file called hisxyz.f which converts HISTORY files to standard XYZ format. You can use the xyz file in various programmes, such as Ovito.

If you are looking into defects, DL_POLY analyses them on-the-fly, using “defects i j f”, based on the sphere criterion. DL_POLY also analyses displacements on-the-fly with “displacements i j f”.

Eva

3

Hi,

I am a new user of DL POLY and trying to implement TTM_MD. I have observed a consistent decrease in both electronic and ionic temperatures over time. This has raised concerns about energy leakage within the system. Furthermore, I have noted instances where altering the number of electronic and ionic grid sizes results in the electronic temperature dropping even lower than the ionic temperature, prompting additional questions about the simulation’s accuracy. Could you please please guide me regarding this and share your own CONTROL and FIELD files?

Best
han