Materials Project to Quantum Espresso

Attempt at general purpose translation between materials project (API) and Quantum Espresso (pw.x) input files.

Requires:

• Numpy
• SciPy
• Atomic Simulation Environment
• PSLibrary Pseudopotential Library

Setup: This early version requires just three input parameters:

• (i) Materials project api key (api_key set in quick_mpapi.py)
• (ii) Materials project material id code (for best results use scf task id) (material_id set in quick_mpapi.py)
• (iii) Path to pseudopotential library (set in pseudopotentials.py)

NB this set of inputs will be edited/expanded in the future.

Not implemented yet (but under development)

• k-point grids not generated via Monkhorst pack. Will revert to Gamma point only.
• nscf, relax, vc-relax, MD, will revert to calculation=scf
• spin-orbit coupling, expect erratic behaviour
• complex magenetic ordering (AFM arrangment of the same atomic type), will revert to FM ordering

How to use

• Install/Load relevant packages
• Set API key:
  • Go to Materials Project Website and register for an account.
  • Log in to account and navigate to API (in the top menu bar)
  • Under the section API Keys, your personal API key should be reported
  • Copy your personal api key into the variable api_key on line 41 of quick_mpapi.py
• Set Pseudopotential Path
  • On the workstation/server where you will launch calculations, navigate to the directory containing the gipaw pseudopotentials
  • type pwd, copy and past the printed path to qe_pppath on line 4 of psuedopotentials.py
• Set the material identification number
  • From the materials project dashboard, select the elements in the material you wish to simulate, click search
  • Chose the option which matches the correct chemical formula and crystal phase of your material
  • Verify it is the correct material and navigate to calculation summary
  • Select a simulation option (for best results with this software, I recommend static if available)
  • Copy the unique material identification number mp-xxxx from the top of the page (highlighted in a blue box) into the variable material_id on line 40 of quick_mpapi.py
• Lauch mp2qe
  • type python3 quick_mpapi.py into the console
  • (Optional) Store list of ignored vasp parameters (if any), send them to me to check!
  • Check the output mp-xxxx.pwi input file for obvious errors
• Launch Quantum Espresso
  • mpirun -np 4 pw.x -inp mp-xxxx.pwi

WARNING

Do not push updates of this code that contain your personal Materials Project API key: "Please keep your API key safe and you should never share your key with anyone. If your key is compromised, you can regenerate the key again by visiting your dashboard page."

All the best, Josh