Welcome to dfttk_example’s documentation!¶
Example¶
To get the example, run
git clone https://github.com/yiwang62/dfttk_example #if you have not download the example
cd dfttk_example
The example is designed to have the user to test the DFTTK package using Al.
The input settings for the Al example are contained in the Al/
folder by two
files
POSCAR
- the regular VASP POSSCAR file
SETTINGS.yaml
- the setting file for quasiharmonic phonon calculation
The following gives the steps to run the Al
example
cd Al
dfttk run -wf robust -f POSCAR -l -m 1
This will submit the batch DFT job to the system. One can check the progress
of the DFT calculations by lpad get_wflows
. Only when all the values for
the ‘states_list’ fields are shown as ‘C’ implies the DFT job done. Then One
can go to next step by run
cd dfttk_example #go back the dfttk example folder
dfttk thfind -get -plot DFTTK -expt ExptData.json
The file ExptData.json
under the dfttk_example folder contains some
experimental thermodynamic data for a collection of materials to verify the
DFTTK calculations. The above will produce more thatn 20 figures stored in the
folder Al_Fm-3m_225PBE/figures
and they can be viewed t by clicking them
in Windows/IOS or using the linux command display
to show the figure.
For example for linux
display Al_Fm-3m_225PBE/figures/LTC.png #to see the linear thermal expansion coefficient
display Al_Fm-3m_225PBE/figures/Heat_capacities.png #to see the heat capaticity, and so on
The Al_Fm-3m_225PBE/
folder contains all calculated thermodynamic properties
after post-processing the data stored in the MongoDB database for a finished
DFT calculations, in particular
figures/
- plots in png format for most of the thermodynamic properities
readme
- extensive summary of the calculated results in json format
fvib_ele
- tablated data containing the calculated thermodynamic properties
fvib_eij
- tablated data containing the calculated thermal expansion coefficient tensor
record.json
- SGTE fitting record for heat capacity, Gibbs energy, enthalpy, and entropy at given temperature range