Author Topic: Optimization error with symmetry  (Read 6327 times)

ylniu

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Optimization error with symmetry
« on: July 09, 2009, 09:09:12 AM »
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!