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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 153 | 16 May 2006, 05:05 PM CEST | baoilleach | Dear all,
I am carrying out a geometry optimisation and trying to monitor how close each SCF is to converging. In order to do this, I get ADF to print out some extra information regarding the convergence criteria using: EPrint SCF Err1 End (as described at ) However, I cannot reconcile the results in my output file with the description of the convergence criteria given on . For example, here are the relevant lines from the second SCF convergence of the geometry optimisation: CYCLE 1 CYCLE 2 SCF test: Norm= 0.0185320217 Max.El.= 0.0048138615 (ij= 4, 6, Symm. 3, Spin 1) CYCLE 3 SCF test: Norm= 0.0106970514 Max.El.= 0.0036640206 (ij= 19, 26, Symm. 4, Spin 1) CYCLE 4 SCF test: Norm= 0.0107765514 Max.El.= 0.0044659257 (ij= 4, 6, Symm. 3, Spin 1) CYCLE 5 SCF test: Norm= 0.0031101719 Max.El.= -0.0008503392 (ij= 4, 6, Symm. 3, Spin 1) CYCLE 6 SCF test: Norm= 0.0005588272 Max.El.= -0.0001545208 (ij= 2, 4, Symm. 3, Spin 1) CYCLE 7 SCF test: Norm= 0.0001102248 Max.El.= -0.0000291353 (ij= 20, 24, Symm. 4, Spin 1) According to the manual, as this is an 'intermediate' geometry, the 'sconv2' criteria (which has a minimum value of 1E-03) applies. That is, the SCF is considered to have converged when both the maximum element ('Max.El.') < sconv2 and the norm of the matrix ('Norm') < 10*sconv2. This has already occured by Cycle 5, where abs(Max.El.)<0.001 and Norm<0.01. Why does the SCF convergence continue then? (The reason I am interested in this is that I am developing a tool which will allow users to find out how close to convergence their calculations are) Regards, Noel O'Boyle, http://cclib.sf.net ***** The input file follows: $ADFBIN/adf << eor > dvb_gopt_b.adfout title 1,4-divinyl-benzene, SZ, BLYP Basis TYPE SZ CORE None End charge 0 0 atoms C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.391558 C 1.199912 0.000000 2.091623 C 2.381427 0.000000 1.405722 C 2.381427 0.000000 0.014165 H -0.949187 0.000000 1.937349 H 1.193861 0.000000 3.187592 H 3.330614 0.000000 -0.531626 C 3.669632 0.000000 2.146185 C 4.871380 0.000000 1.546808 H 4.930305 0.000000 0.444834 H 3.585803 0.000000 3.241279 H 5.787099 0.000000 2.100305 C -1.288205 0.000000 -0.740463 H -1.204377 0.000000 -1.835557 C -2.489953 0.000000 -0.141086 H -2.548878 0.000000 0.960888 H -3.405672 0.000000 -0.694583 C 1.181515 0.000000 -0.685901 H 1.187566 0.000000 -1.781870 end XC GGA Blyp end EPrint SCF Err1 End geometry end end input eor mv -f TAPE21 dvb_gopt_b.t21 ******* End of input file |
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Received on 2006-05-17 07:00:00This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET