Examplesο
The Examples folder is designed to keep the data for user to test the DFTTK package. The two subfolder are:
- dir ``Al/`` - contains all data for test run for Al
- dir ``ZrSiO4/`` - contains all data for test run for ZrSiO4
- dir ``ExptData/`` - contains a json file ``ExptData.json`` which saves the experimental thermodynamic data for a collection of materials.
Within the Al
or the ZrSiO4
subfolder, one see two subfloders
dir
input/
- contain input setup files usingAl
as the example on E-V, phonon, and thermodynamic property calculations
Al_Fm-3m_225PBE/
- contain outputs by postprocessing data that saved in MongoDB by the aboveAl
example.
For the data within Al_Fm-3m_225PBE/
dir
Yphon/
- all data input/output for Yphon, e.x., hessian matrix (superfij.out), calculated phonon dosdir
figures/
- plots in png format for most of the thermodynamic properitiesfile
readme
- extensive summary of the calculated results in json formatfile
fvib_ele
- tablated data containing the calculated thermodynamic propertiesfile
fvib_eij
- tablated data containing the calculated thermal expansion coefficient tensorfile
record.json
- SGTE fitting record for heat capacity, Gibbs energy, enthalpy, and entropy at given temperature range
To run the Example for the VASP calculation, say Al
, run
cd Al/input
dfttk run -wf robust -f POSCAR.Al -l -m 1
To postprocess calculations after the VASP calculation done, run
cd Al
dfttk thfind -py -td -50 -plot find_or_DFT -eq 4 -smooth -el 1 -renew -get -metatag 0c1887fa-0cb4-4ce2-9559-7f7909ffa11a -expt ../ExptData/ExptData.json
#note that the key ``0c1887fa-0cb4-4ce2-9559-7f7909ffa11a`` is obtained from the file ``input/METADATAS.yaml`` automatically produced by the VASP calculation step.
The above will produce more thatn 20 figures stored in the folder βAl_Fm-3m_225PBE/figures/β and they
can be view them using the linux command display
to show the figure, for example
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