Why the trajecoty of na atom is fixed ?

jia huangji... at gmail.com
Wed Aug 12 08:30:08 UTC 2015

Dear Nico,
Thanks for your suggestion. After I test with higher planewave cutoff (600 
Ry), the problem still exists. What I should change is to use GAPW is the 
QS section, followed by prof. Hutter's suggestion.  I will aslo increase 
the Planwave cutoff in my calcualtion.  Thanks.

Best regards,

On Tuesday, August 11, 2015 at 6:49:45 AM UTC+2, Nico Holmberg wrote:
> Dear Jia,
> The planewave cutoff (300 Ry) is insufficient for the 9 electron 
> pseudopotential (GTH-BLYP-q9) you are using for Na.
> To fix this issue, you have two choices:
>    - Increase planewave cutoff to 600 Ry or higher
>    - Switch to 1 electron pseudo for Na (GTH-BP-q1 is the only one 
>    available by default if i recall correctly), which would allow you to keep 
>    your chosen cutoff. However, testing is needed to make sure 300 Ry is 
>    sufficient for other atoms -  I personally would recommend going higher for 
>    oxygen.
> For more info, see here <http://dx.doi.org/10.1039/C4CP00635F>.
> Br, 
> Nico Holmberg
> Doctoral Student
> Aalto University
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