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Examples

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 using Al 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 above Al 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 dos
  • dir figures/ - plots in png format for most of the thermodynamic properities
  • file readme - extensive summary of the calculated results in json format
  • file fvib_ele - tablated data containing the calculated thermodynamic properties
  • file fvib_eij - tablated data containing the calculated thermal expansion coefficient tensor
  • file 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 “Al_Fm-3m_225PBE/figures/” 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

_static/Al-LTC.png

display Al_Fm-3m_225PBE/figures/Heat_capacities.png #to see the heat capaticity, and so on

_static/Al-Heat_capacities.png