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