DFT calculation

Create the EZFIO directory with the geometry, basis and pseudopotential parameters:

qp create_ezfio --pseudo=PSEUDO --basis=BASIS h2o.xyz --output=h2o_dft

Specify that you want to use the PBE functional.

qp set dft_keywords exchange_functional pbe
qp set dft_keywords correlation_functional pbe

The default DFT grid is very fine. We can specify we want a coarser grid to accelerate the calculations:

qp set becke_numerical_grid grid_type_sgn 1

Run the Kohn-Sham calculation

qp run ks_scf | tee h2o_dft.out

Export the wave function into TREXIO format

qp set trexio trexio_file h2o_dft.trexio
qp run export_trexio