Dear friends, Thank you for you time for reading and answering my questions.
I realized that the ensemble is much more important than one snap of the whole run, resembling the classical MD to some extent. I used to ask "if I could achieve the same final geometry for same systems (the coordinates of atoms, temparature, box dimensions and K-ponits etc. are exactly the same) by this two methods." I didn't mean the same coordinates of the final systems. I wonder if the different methods with same input coordinates will give us the same conclusion. For example, By relax calculation by pw.x water disociative adsorption is extremely favorable at certain metal surface with a minute barrier of ~0.20 eV given by NEB method. But before the calculation we didn't know this. Suppose we know nothing about it before the ab initio MD calcualtions. We only take ab initio MD, and we put a integrated water molecule at certain site on the surface. and then we perform MD calculations of different method, such as CPMD, cp.x, pw.x(calcualtion='md'). I wonder whether the dissociative state could be acheived on the surface at very low temparature (such as 100K or below) via all the MD calculations mentioned above?
