[QE-users] What Is Estimated SCF Accuracy

[Ben Comer]

Thanks this answered my question, the responses are much appreciated!

On 9/26/19 10:58 AM, Stefano de Gironcoli wrote:
> In the simplest case it is the electrostatic self energy of the 
> difference between rho_in and rho_out and as such it is an estimate of 
> the energy error. in more complex cases (magnetic systems, lda+u, ...) 
> it is modified in the same spirit.
>
> stefano
>
> On 26/09/19 16:51, Ben Comer 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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