DFT calculation¶

Create a new EZFIO directory for the DFT calculation:

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

Set the calculation to use the PBE exchange-correlation functional:

qp set dft_keywords exchange_functional pbe
qp set dft_keywords correlation_functional pbe

Set a coarser grid to accelerate the calculation (default is very fine):

qp set becke_numerical_grid grid_type_sgn 1

Run the Kohn-Sham DFT calculation:

qp run ks_scf | tee h2o_dft.out

Export the results to a TREXIO file (h2o_dft.trexio):

qp set trexio trexio_file h2o_dft.trexio
qp run export_trexio