Why the trajecoty of na atom is fixed ?

Nico Holmberg holmbe... at gmail.com
Tue Aug 11 04:50:11 UTC 2015

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 

For more info, see here <http://dx.doi.org/10.1039/C4CP00635F>.


Nico Holmberg

Doctoral Student

Aalto University
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