Dear all,

I use dmol3 to study the interactions between metal organic framework and hydrogen molecules. I want to find the best adsorption site of hydrogen. I put hydrogens near the framework I study, then run geometry optimization task using GGA-PBE. The overall calculation quality is set to "fine". Sometimes the optimization goes well, but sometimes dmol3 doesn't optimize the structure at all. The calculation ends successfully with just one optimization step (the same result as simple energy calculation), although the structure looks far from energy mimimum. In the job explorer, the status of the current job is "removed", and the progress displays "purged". Does anyone have the same problem as I have?

I am using MS5.0.

Yi