Geometry Convergence Problems

Queries about input and output files, running specific calculations, etc.


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aarondesk
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Geometry Convergence Problems

#1 Post by aarondesk » Fri Jul 01, 2005 2:56 pm

Hello everyone,

I'm having a little problem with geometry convergence. I've seen this many times in my calculations. I'll typically use Ibrion = 2 (Conjugate Gradient) and my largest force typically goes to around 0.05 eV/A.

Further convergence seems difficult. The largest force will seem to oscillate around 0.05 eV/A. I've tried other algorithms with no effect. If I try Ibrion = 1 and NFREE = 12-26, they system will either oscillate about 0.05 eV/A or diverge. Any attempts with Ibrion = 3 have lead to divergence.

How can I converge my system? These are typically adsorbates on a surface.

Thank you,

Aaron
Last edited by aarondesk on Fri Jul 01, 2005 2:56 pm, edited 1 time in total.

graeme
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Geometry Convergence Problems

#2 Post by graeme » Sun Jul 03, 2005 6:14 pm

Try lowering ediff to around 1e-5. This increases the accuracy of the forces, and tends to improve the performance of the optimizers, particularly the conjugate gradient and quasi-Newton algorithms.
Last edited by graeme on Sun Jul 03, 2005 6:14 pm, edited 1 time in total.

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Geometry Convergence Problems

#3 Post by admin » Mon Jul 04, 2005 2:24 pm

1) it is of utmost importance to ensure that a geometry is electronically converged. (EDIFF = 1e-5 is a good choice for most purposes)
2) it may help to reduce POTIM from the default value for the first ionic steps
3) if very accurate forces are needed,
ADDGRID = .True.
(PREC = High)
can be set in addition.
Last edited by admin on Mon Jul 04, 2005 2:24 pm, edited 1 time in total.

aarondesk
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Geometry Convergence Problems

#4 Post by aarondesk » Tue Jul 05, 2005 2:31 pm

Thank you for the ideas. I'll try them out.
Last edited by aarondesk on Tue Jul 05, 2005 2:31 pm, edited 1 time in total.

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