PBC/DFT benchmark files of various crystals for Pyscf
Pyscf dev version: 712e40e23e7a7c928f2e0c27498b3fa5f122454b
Parameters used:
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade' mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf=True
Note that basis sets for several atoms used in this benchmark pack may need to be added to:
/home/jyu5/pyscf/pyscf/pbc/gto/basis
By default, several gth-dzvp-molopt.dat basis sets were added for use in this pack.