Quick guide to run DFTTK

Submit dfttk DFT batch job

The DFT calculations are managed by the run modules by the command dfttk run

  • Submit a single calculation

Go to any folder under ytests folder say cd dfttk/ytests/ex55, then run

dfttk run -f POSCAR.Al -l -m 1

Postprocess DFTTK results

To postprocess the DFTTK results and get thermodynamic properties.

  • Single postprocess

dfttk thelec -renew -plot find_or_DFT -metatag metatag.

where metatag is the metadata tag automatically produced after one submits the dfttk job, the argument -renew instruct thelec to redo the calculations even already done previously, and the arguments -plot find_or_DFT instruct thelec to find the label for theoretical curve from the MongoDB database (in the above case, it found PBE) and use DFT if not found. In the above example, one can find out metatag in the value field of tag by cat dfttk/ytests/ex55/METADATA.yaml

The run of the above command will cost a couple of minutes. After the command done, one will see a folder with name like compound_xxx-xxx (in the above example, the folder name will be Al_Fm-3m_225PBE within which the fcontents are:

folder figures - plots in png format for most of the thermodynamic properties;

file readme - contain key information in json format;

file fvib_ele - text table contains the thermodynamic properties

file record.json - json file contains Shomate Equation (SGTE) fitting of Cp, G-H298.15, H-H298.15, and S; and

folder Yphon - extracted data to run Yphon for further analysis

The figures stored in the figures folder can viewed by the command display, e.x, to see the evolution of Helmholtz energy as functions of volume and temperature

display Al_Fm-3m_225PBE/figures/Helmholtz_energy.png