[CP2K-user] [CP2K:18009] Save isotope mass in restart file

[Titus de haas]

Hi everyone, 

I'm running  GFN-xTB based MD calculations to calculate the vibrational 
density of states (VDOS) of a certain metal surface with hydroxide 
terminations. The main question for this study is how the VDOS is affected 
by deuteriating the hydroxide groups on the surface. Now to my surprise, I 
dont see any effect at all. 
I've changed the mass of the hydrogen atoms in the D2O simulation to 2.014 
with the MASS keyword under &Kind. After some testing I found out that the 
mass is put back to 1.007 everytime I use the restart function. 
Is there a way to make the restart files save also the atom kinds? 
Any help would be highly appriciated. 

Best Regards, 
Titus 

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