warning: error on integrated density

Guest -

1:59:33 PM PST - Fri, Dec 2nd 2011

Hello,

My last few calculations have not been failing, but this error message seems to keep appearing:

Symmetry fudging

Warning: spatial symmetry breaking in UKS: alpha =  1.77E-01

          Memory utilization after 1st SCF pass:

          Heap Space remaining (MW):       12.92            12917701

         Stack Space remaining (MW):       13.08            13084399

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d= 0,ls=0.0,diis     1    657.8217971458 -1.10E+04  2.41E-01  1.92E+03    44.7

                                                    2.41E-01  1.81E+03

Warning: spatial symmetry breaking in UKS: alpha =  3.02E+00

d= 0,ls=0.5,diis     2    805.2142802362  1.47E+02  1.60E-01  1.58E+03    58.1

                                                    1.49E-01  1.58E+03

WARNING: error on integrated density =  0.23E-06

greater than required accuracy of  0.10E-06

Warning: spatial symmetry breaking in UKS: alpha =  4.55E-01

d= 0,ls=0.5,diis     3  -2857.8396685065 -3.66E+03  2.27E-01  1.54E+03    72.2

                                                    2.23E-01  1.55E+03

I am not sure what it means, and how to fix it. Any help would be much appreciated.

Forum Vet

5:16:21 PM PST - Fri, Dec 2nd 2011

I would recommend running without symmetry first, and then to use those vectors as a start for one with symmetry. It looks like you have a bad initial guess and this messes up the symmetry.

Bert

Quote: Dec 2nd 8:59 pm

Hello,

My last few calculations have not been failing, but this error message seems to keep appearing:

Symmetry fudging

Warning: spatial symmetry breaking in UKS: alpha =  1.77E-01

          Memory utilization after 1st SCF pass:

          Heap Space remaining (MW):       12.92            12917701

         Stack Space remaining (MW):       13.08            13084399

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d= 0,ls=0.0,diis     1    657.8217971458 -1.10E+04  2.41E-01  1.92E+03    44.7

                                                    2.41E-01  1.81E+03

Warning: spatial symmetry breaking in UKS: alpha =  3.02E+00

d= 0,ls=0.5,diis     2    805.2142802362  1.47E+02  1.60E-01  1.58E+03    58.1

                                                    1.49E-01  1.58E+03

WARNING: error on integrated density =  0.23E-06

greater than required accuracy of  0.10E-06

Warning: spatial symmetry breaking in UKS: alpha =  4.55E-01

d= 0,ls=0.5,diis     3  -2857.8396685065 -3.66E+03  2.27E-01  1.54E+03    72.2

                                                    2.23E-01  1.55E+03

I am not sure what it means, and how to fix it. Any help would be much appreciated.

Clicked A Few Times

5:55:14 AM PST - Wed, Nov 11th 2015

Thanks Bert. With the method recommended by you I am getting MP2 energies like the following for doublet of heavy metal trimer within D3h symmetry. Can you please help me out where am I going wrong?

         -------------------------------------------

         SCF energy                -164.975490357105

         Correlation energy 45382298927.220947265625

         Singlet pairs                0.000000000000

         Triplet pairs                0.000000000000

         Total MP2 energy   45382298762.245460510254

         -------------------------------------------

Forum Vet

10:02:16 AM PST - Wed, Nov 11th 2015
What kind of task line do you have in your input file?

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