[Pw_forum] accuracy of the energies printed to file

[stefano de gironcoli]

do you really need to print the eigenvalues with 10^-7 eV accuracy ?
stefano

On 29/01/2016 14:08, Małgorzata Wawrzyniak-Adamczewska wrote:
>
> Dear QE users and developers,
>
> I was wondering if there is a possibility to increase
>
> the accuracy of the energies printed in the e.g. scf.out file or 
> bands.out file?
>
> I find the accuracy of D^-4:
>
> -------------------------------------------------------------------------------------------------------
>
>       k = 0.0000 0.0000 0.0000 (  2289 PWs)   bands (ev):
>
>    -21.2789 -21.2789  -9.3618  -9.3618  -4.7450  -4.7450 -4.7357  -4.7357
>      1.2876   1.2876   2.0573   2.0573   2.2604   2.2604 4.3273   4.3273
>      4.9921   4.9921   6.6656   6.6656   6.6734   6.6734 8.2476   8.2476
>      9.4082   9.4082   9.8358   9.8358  10.9914  10.9914 13.5952  13.5952
>
> -----------------------------------------------------------------------------------------------------
>
> and would like to increase it to D^-7.
>
> Thank you in advance,
>
> Malgorzata Wawrzyniak
>
>
>
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