Finding correct volume using NVT calculations

bharat bharats... at
Fri Jun 5 15:11:40 UTC 2015

Hello experts,

I have run series of NVT calculations using different volumes to find the 
correct volume. Since something going wrong with NPT, I decided to do like 
this. My understanding is whichever volume gives ZERO pressure, that is the 
correct volume. Unfortunately I am getting huge pressure around 
(-0.408670198625E+06 bar). Pressure is more or less conserved. I presume I 
have to calculate delta_Pressure, but I don't know between which values.

Can anyone tell me how and what to compare these simulations to find the 

Any suggestions are appreciated. 

Thank you. 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list