The ABINIT Users Mailing List ( CLOSED )

[Francois Jollet <francois.jollet@cea.fr>]

Dear PAW users,

The agreement can be improved by increasing the value of pawecutdg, that 
governs the fine rectangular grid on which the compensation density is 
calculated.

Best regards

Francois Jollet






Aloysius Soon wrote:
> Dear all users,
> Could anyone comment on how to estimate a good agreement of compensation 
> charges inside the spheres when doing a PAW calculation, and if the 
> agreement is not good, is there a way to improve this agreement by 
> tuning which tag keywords?
>
>  PAW TEST:
>  ==== Compensation charge inside spheres ============
>  The following values must be equal...
>  Compensation charge over spherical meshes = 17.234145660105135
>  Compensation charge over fine fft grid    = 17.234066318343519
>
>
> Thanks.