Positive total energy of an atom
Posted: Wed Mar 28, 2007 11:28 am
I am trying to calculate cohesive energy of a bulk structure by subtracting the total energy of atom from that of bulk.
I find the total energy of some atom with PAW potential
is positive. For example, PBE-PAW potential of Ca gives a positive energy.
In this case, the cohesive energy should be meaningless ?
Which factor in the pseudization is related to this positive total energy of atom ?
I find the total energy of some atom with PAW potential
is positive. For example, PBE-PAW potential of Ca gives a positive energy.
In this case, the cohesive energy should be meaningless ?
Which factor in the pseudization is related to this positive total energy of atom ?