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