30 Jul
2014
30 Jul
'14
11:40 a.m.
Hi,
So, finally, it is more comparing (often) a DFT structure at OK but having the cell parameters from an experimental structure at 293K to that experimental structure rather than comparing apples and bananas.
Would be time to make the effort to have DFT results at any temperature including the phase transition predictions. I am sure you also dream of that...
Best, Armel