[QE-users] a.u. force conversion

[Stefano de Gironcoli]

if the calculation is done with the pwscf code (pw.x) units of energy 
are Ry and unit of forces are Ry/Bohr

default force threshold is 1.d-3 ~ 26 meV/A

stefano

On 19/10/19 02:28, Robert Stanton wrote:
> Hello,
>
>     I am seeing a lot of people having numbers of around .2eV/A, or 2 
> to some power of 10 for force_conv_thr when reading papers which have 
> used Quantum Espresso. I am not seeing how they are getting to this. I 
> am taking force in a.u. to be Hartree/Bohr and converting this to eV/A 
> as a multiple of ~51. I just want to double check that I am not 
> misinterpreting that force convergence is being given in Hartree/Bohr 
> or something. It seems strange that many people would be putting in 4* 
> something in as a threshold, so I am guessing I'm missing something. 
> Any information would be greatly appreciated.
>
> Thanks in advance,
> Robert Stanton
> Clarkson University
>
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