I’ve tried to calculate wPBE functional with 6-311g_2d_2p_ basis set.
But the calculate failed with core-dumped messages and I found psi4_scratch directory has about 240Gb scratch files.
Also, when the calculation started, it used very large memories of the cluster (about 90%) even if specifying the amount of memory.
Here is my input file and 10 threads of OpenMP was used.
atomic symbol x y z (100 atoms)
set reference uhf
set basis 6-311g_2d_2p_
set scf_type direct
set d_convergence 1e-4
set e_convergence 1e-4
set maxiter 2000
set fail_on_maxiter false
E, wfn = energy(‘wPBE’, return_wfn=True)
oeprop(wfn, ‘MULLIKEN_CHARGES’, title=‘charge_test’)
and last section of output file is
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
with no energy or delta.
Thank you in advance!