Dear siesta users: I calculate a molecule in a cell,which makes it a molecule system.But when I change only one of the lattice constant to see how big the unit cell make the molecule a real isolated system without the coulomb interactions between two nearest mirror cells.And get the following: Lattice(Ang) Band Struct. Kinetic Hartree Exch.-corr. Ion-electron Ion-ion Total 15.0 -1601.692011 3326.958229 18576.126101 -1489.513540 -40189.995746 14827.689064 -4948.735892 25.0 -1591.517246 3326.927322 19789.440655 -1489.522999 -42606.407548 16030.809276 -4948.753294 35.0 -1588.457335 3326.921977 22388.613100 -1489.524550 -47801.685531 18626.917610 -4948.757394 45.0 -1587.165217 3326.920096 25250.152982 -1489.524262 -53523.471900 21487.166803 -4948.756281 55.0 -1586.441594 3326.925560 28170.244345 -1489.525099 -59362.933743 24406.533533 -4948.755405 75.0 -1585.622738 3326.920786 34047.598696 -1489.524849 -71116.820399 30283.069361 -4948.756404
So my quesion is why Hartree,Ion-electron ,Ion-ion change so much ? 2010-09-13 Guangping Zhang
