BigDFT

Hydrogen computation does not get accurate enough

Asked by Tommi Höynälänmaa

I have made two BigDFT computations for hydrogen atom so that the density of the point grid is doubled in the other computation. However, the computation using the finer grid is not significantly more accurate. Where is the problem?

The source code for the runs can be found at:

  http://www.students.tut.fi/~hoynalan/H-7.tar.bz2
  http://www.students.tut.fi/~hoynalan/H-8.tar.bz2

     - Tommi Höynälänmaa

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Luigi Genovese (luigi-genovese) said : 		#1

Hi Tommy,

thanks for your message.
I do not see any problem in your calculation (which is done with a very old BigDFT version BTW).

If you want to see the convergence to the final value (which I remember is the value for LDA and the HGH-K pseudopotential by defeult in the code), try to perform a series of runs with more than two points, like in the tutorial which is men tioned in the answer to your first question.

Do not hesitate in contacting us for any questions

Best

Luigi

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Luigi Genovese (luigi-genovese) said : 		#2

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