Mulliken Charge Analysis
From version 2.1.0, ABACUS has the function of Mulliken population analysis. The example can be found in examples/mulliken.
To use this function, set out_mul to
1 in the INPUT file. After calculation, there will be an output file named
mulliken.txt in the output directory. In MD calculations, the output interval is controlled by the keyword out_interval. In the file, there are contents like (
STEP: 0 CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge of spin 1: 8 Total charge: 8 Decomposed Mulliken populations 0 Zeta of Si Spin 1 s 0 1.2553358 sum over m 1.2553358 s 1 -0.030782972 sum over m -0.030782972 sum over m+zeta 1.2245529 px 0 0.85945806 py 0 0.85945806 pz 0 0.85945806 sum over m 2.5783742 px 1 0.0065801228 py 1 0.0065801228 pz 1 0.0065801228 sum over m 0.019740368 sum over m+zeta 2.5981145 d3z^2-r^2 0 0.0189287 dxy 0 0.046491729 dxz 0 0.046491729 dx^2-y^2 0 0.0189287 dyz 0 0.046491729 sum over m 0.17733259 sum over m+zeta 0.17733259 Total Charge on atom: Si 4 ...
The file gives Mulliken charge in turn according to the order of atoms in the system. For example, the following block is for the first atom in system (
0 Zeta of Si Spin 1 Spin 2 Sum Diff ... Total Charge on atom: Si 4 Total Magnetism on atom: Si -1.2739809e-14
And the next block is for the second atom in system, and so on.
1 Zeta of Si Spin 1 Spin 2 Sum Diff ...
For each atom, the file gives detailed Mulliken population analysis at different levels,
magnetic quantum number level: such as lines beigin with ‘s,px,py,pz,…’
azimuthal quantum number level: such as lines begin with ‘sum over m’.
principal quantum number level: such as lines begin with ‘sum over m+zeta’. Here ‘zeta’ equals ‘zeta’ in the file, which means how many radial atomic orbitals there are for a given orbital angular momentum.
atomic level: such as lines begin with ‘Total Charge on atom’.
More orbital information can be found in ‘Orbital’ file output with ‘mulliken.txt’ when