sssp-protocol

This repository contains all the necessary workflows and tools in order to run the SSSP (standard solid state pseudopotential) protocol for testing pseudopotentials.

Prerequisites

• python 2.7
• fortran compiler
• Quantum Espresso 5.4-6.2
• aiida-core v0.7.0 (see documentation for instructions)
  • Copy aiida.patch to aiida-core directory and apply: patch -p1 < aiida.patch
  • Copy sssp_tools/sssp.py to aiida/workflows
• aiida-quantumespresso
  • Use verdi code setup in order to set up an AiiDA code for Quantum Espresso

Installation

git clone https://github.com/giprandini/sssp-protocol
pip install sssp-protocol

• Compile the Fortran77 subroutine for the Fermi energy with efermi_f2py_make.sh through f2py

Usage example

This demonstrates how to run the SsspWorkflow on elemental palladium for a PAW pseudopotential from the PsLibrary 0.3.1.

• Create a pseudopotential family from the palladium pseudopotential:

  cd example/
  verdi data upf uploadfamily pseudopotentials 'pslib.0.3.1_PBE_PAW' 'SSSP test'
  

• run the AiiDA script 'load_aiida_data.py' to load and store in the database the necessary data for the example

• Start the daemon via verdi daemon start

• Launch the full SsspWorkflow using:

  verdi run run_sssp-example.py <structure_pk> <pw-code-name> <ph-code-name> <wien2k-pk> <kpoints-pk>
  

• Check the when the SsspWorkflow is in FINISHED state, run the AiiDA scripts 'convergence-plot_example.py' to generate the SSSP convergence plot and 'eos-plot_example.py' to generate the plot of the equation of state

• Plotting results

  • sssp_convergence_plot.py: plot the convergence pattern from a previously run SsspWorkflow
  • sssp_eos_plot.py: plot the equations of state

Note: In order to compute the Delta Factor from the equation of state, this example uses the all-electron data inside 'WIEN2k.txt' taken from the calcDelta package v3.1 available at https://molmod.ugent.be/deltacodesdft.

Acknowledgements

If you use this software, please cite the following works:

SSSP: G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet and N. Marzari, npj Computational Materials 4, 72 (2018). WEB: http://materialscloud.org/sssp.

K. Lejaeghere et al., Science 351 (6280), 1415 (2016). DOI: 10.1126/science.aad300 WEB: http://molmod.ugent.be/deltacodesdft.