Hi,
I RI-DFT to optimize a molecule with c3 point group symmetry. but error occurred during ridft_mpi calculation:
========================================================================
Starting SCF iterations
WARNING
Symm. of e-repr. not preserved in 18721 cases
Max deviation in the symm. blocks: 0.138842325947215
WARNING
Antisymm. of e-repr. not preserved in 18720 cases
Max deviation in the antis. blocks: 0.305578103556892
WARNING
Symm. of e-repr. not preserved in 18721 cases
Max deviation in the symm. blocks: 0.138842325947215
WARNING
Antisymm. of e-repr. not preserved in 18720 cases
Max deviation in the antis. blocks: 0.305578103556892
ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
1 -1541.2576939319 -10313.827737 4659.2992150 0.000D+00 0.537D-12
Exc = -220.427198468 Coul = 4879.72641350
Ntotal = 263.00154519 Nspin = 1.0000148718
Na = 132.00078003 Nb = 131.00076516
current damping = 0.700
max. resid. norm for Fia-block= 1.036D-06 for orbital 87e beta
max. resid. fock norm = 1.220D-06 for orbital 87e beta
......
========================================================================
Does anyone know what the problem was?
Thanks!