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DDevilliersDDevilliers 

Why does my unit cell change with constraints when a Ultra-Fine single point calculation is done in CASTEP

I Used CCDC crystallographic data, optimised Hydogen positions with D3Mol of the Mof-5 Unit cell. Thereafter, I did a medium-energy single-point calculation in CASTEP, followed by an Ultra-Fine single-point energy calculation in CASTEP.

However, A soon as I use an higer energy cutoff (Ultra-fine) my unit cell parameters are changed, even though I have tried constraining atomic and lattice parameters

Why does the program go to higher symmetry when I instructed P1?



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WolfgangWolfgang (BIOVIA) 
Dear Dawie,

please post product-specific questions under the TOPIC for the concerned product, in this case Materials Studio.
You will likely have more responses there.

The General Information topic is for notifications and general information we want to share with our customers.
 
Kind regards,
                      Wolfgang