[QE-users] What Is Estimated SCF Accuracy

[Paolo Giannozzi]

On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <bcomer3 at gatech.edu> wrote:

> Just a quick follow up, the text seems to imply that A7 is used rather
> than A6. do you know where this is defined in the source code?
>
Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in PW/src/scf_mix.f90

Paolo

> On 9/26/19 10:57 AM, Paolo Giannozzi wrote:
>
> If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502
> (2009)
>
> Paolo
>
> On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <bcomer3 at gatech.edu> wrote:
>
>> Hello,
>>
>> I'm trying to understand what exactly estimated SCF accuracy is. Does
>> anyone know where I can find a formal definition of what it is and how
>> it is being calculated? The structure of the output file implies that it
>> is related to the Harris-Foulkes and the total energy, but it is clearly
>> not the trivial difference between these two quantities.
>>
>> Thanks in advance,
>> Ben Comer
>> Georgia Tech
>>
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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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>
> _______________________________________________
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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