You are right. After more cycles, the geometry seems to be normal now. I am a little surprised that it didn't converge since I have actually refined it many cycles before. But then again, I did some major rebuilding before this round. -- Jianghai On Nov 9, 2010, at 11:31 AM, Pavel Afonine wrote:
Hi Jianghai,
what I see looking at this bunch of numbers is that they are still changing with the macro-cycle number, telling me that the refinement is not converged yet. So I suggest to do more macro-cycles and see what happens. If after that you will still be puzzled then I would need to look at the input files that you used for refinement to say something more useful.
Pavel.
Hi all,
I am refining a 2.75 A structure. The wxc_scale is 0.02, optimize_wxc is false. But the geometry I got doesn't make sense at all. Any explanations?
------------------------------------------------------------------------ stage angl bond chir dihe plan repu geom_target 0 : 0.617 0.004 0.039 14.275 0.003 4.123 5.8886e-02 1_bss: 0.617 0.004 0.039 14.275 0.003 4.123 5.8886e-02 1_xyz: 3.391 0.059 0.209 16.068 0.010 4.114 1.3055e+00 1_adp: 3.391 0.059 0.209 16.068 0.010 4.114 1.3055e+00 2_bss: 3.391 0.059 0.209 16.068 0.010 4.114 1.3055e+00 2_xyz: 2.435 0.032 0.180 15.961 0.007 4.114 5.4206e-01 2_adp: 2.435 0.032 0.180 15.961 0.007 4.114 5.4206e-01 3_bss: 2.435 0.032 0.180 15.961 0.007 4.114 5.4206e-01 3_xyz: 2.139 0.025 0.191 15.477 0.007 4.114 3.7907e-01 3_adp: 2.139 0.025 0.191 15.477 0.007 4.114 3.7907e-01 ------------------------------------------------------------------------
Thanks.
-- Jianghai
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