Dear Prof. Marks, Dear Peter, Thank you both for your comments. It took a little while for me to digest them. Let me try and answer some of your points.
On 11/30/2015 04:40 PM, Laurence Marks wrote: > In your case this "disturbed" 14.2 and it is adjusting the greed > down to try and stabilize. In 13.1 this push is missing, so it starts > with a small greed and finds what it thinks might be a solution. Fair enough. I guess I can see the “push” in the first to :MIX lines 14.2 :MIX : PRATT REG: 1.00E-06 GREED: 0.200 :MIX : PRATT REG: 1.00E-06 GREED: 0.200 Reduce 0.25 0.20 13.1 :MIX : PRATT REG: 1.00E-06 GREED: 0.025 :MIX : MSR1a REG: 1.00E-06 GREED: 0.030 Newton 1.00 0.03 But is this really a sufficient explanation for the difference in the forces? To reiterate, :FCHECK stays in the hundreds with 14.2 throughout hundreds of iterations and shows no sign of getting better. In 13.1, it may still be “large” in the segment I posted, but (a) the difference (an order of magnitude!) to 14.2 seems significant to me, and (b) it does get better in 13.1. I let the calculation continue for some iterations, and it seems to be converging (in :DIS, :ENE, :FCHECK): :FCHECK: -0.032439112 -1.135943714 16.929383355 :FCHECK: -0.028389245 -1.094880711 15.228531069 :FCHECK: -0.019806079 -1.047241495 15.222784275 :FCHECK: 0.066957613 -0.532750625 6.877936902 :FCHECK: 0.198624197 0.113074627 4.947166063 :FCHECK: 0.290335137 0.709393143 5.480758387 :FCHECK: 0.230186592 0.748489732 8.063734492 Of course, this decrease happens only after the mixer switches off MSR1a, so maybe it is really a consequence of that. On 11/30/2015 05:59 PM, Peter Blaha wrote: > However, you should now check if the final forces with 13.1 are > really small (so that it was "justified" that the mixer switched from > MSR1a to MSR1 and stopped optimizing the positions (you probably need > a few more normal scf iterations to get a lower :DIS and better > converged forces to get a convincing answer) - otherwise 13.1 stopped > to early and was "stagnating"; It seems to be going that way, but I will certainly do more iterations and report back then. Thanks again, Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩
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