[Pw_forum] cohesive energy of water/ice
ma at nano.ku.dk
Wed May 4 15:57:35 CEST 2011
There is at most 0.01 eV cohesive energy difference when changing the
box size or using nosym and assume_isolated='mp' or 'mt'. This has also
been my experinece from other neutral molecules that a large box by
itself provides reliable gas phase reference energies.
Any other suggestions? I have tried both ultrasoft pseudopotentials and
PAW, both of which have been checked for plane wave convergence, so I am
really at a loss. Could the literature calculations with VASP really be
so wrong? I feel it is more likely that I have made some mistake...
University of Copenhagen
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