Optimization error with symmetry

Started by ylniu, July 09, 2009, 09:09:12 AM

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ylniu

Hi,

I RI-DFT to optimize a molecule with c3 point group symmetry. but error occurred during ridft_mpi calculation:

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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

......

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Does anyone know what the problem was?

Thanks!