[DFTB-Plus-User] simulation of a water box with periodic boundary conditions

[mjyang]

Dear all,

    I am going to simulate a water box under periodic conditions and have some questions:
1. can I set the LatticeVectors as follows if the box size is 45.1049*42.5232*45.5762:
 LatticeVectors [Angstrom] = {
        45.1049 0. 0.
        0. 42.5232 0.
        0. 0. 45.5762
    }

Or I should set it by the exact value of the minimum and maximum coorinates the box occupied along x, y, z axis?

2. If I am only interested in the converged energy and charges of the system, how should I set the Hamiltonian, especially the keywords KPointsAndWeights?

Many thanks.


Mingjun Yang