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Calculation time
Date: 2012/07/18 18:43
Name: Dmitry   <>

Would you please to explain how does the calculation time depends on the number of atoms (basis functions) in OpenMX in DFT/PAO/LDA method.
How does the memory size influence the maximum number of atoms which is possible to calculate by this method? How many atoms it is possible to calculate by this method?
Thank you in advance.
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Re: Calculation time ( No.1 )
Date: 2012/07/25 00:51
Name: T.Ozaki


The computational cost and memory usage of the conventional scheme scale as the
third and second power of number of basis functions, respectively.
With this in mind, you may be able to guess the computational time and memory usage of
larger systems you are interested in by performing a series of small calculations.



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