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# LCAO coefficients

It is possible to analyze LCAO coefficients in both the cluster and band calculations. In the cluster calculation, if a keyword, 'level.of.fileout', is set in 2, the LCAO coefficients are added into a file, *.out. As an example, LCAO coefficients of Methane.dat discussed in the Section 'Test calculation' are shown below:

```***********************************************************
***********************************************************
Eigenvalues (Hartree) and Eigenvectors for SCF KS-eq.
***********************************************************
***********************************************************

Chemical Potential (Hartree) =   0.00000000000000
HOMO =  4

LCAO coefficients for up (U) and down (D) spins

1 (U)     2 (U)     3 (U)     4 (U)     5 (U)     6 (U)
-0.69899  -0.41525  -0.41525  -0.41524   0.21215   0.21215

1   C 0 s             0.69137  -0.00000   0.00000   0.00000   0.00000   0.00000
0 px            0.00000  -0.10055   0.63544   0.00033  -0.68649  -1.00467
0 py            0.00000   0.00028  -0.00029   0.64331   0.00000  -0.00001
0 pz           -0.00000   0.63544   0.10055  -0.00023  -1.00467   0.68649
2   H 0 s             0.12870   0.05604  -0.35474  -0.25425  -0.59781  -0.87489
3   H 0 s             0.12870  -0.35475  -0.05627   0.25420  -0.87488   0.59781
4   H 0 s             0.12870   0.35497   0.05604   0.25393   0.87488  -0.59781
5   H 0 s             0.12870  -0.05626   0.35497  -0.25388   0.59781   0.87488

7 (U)     8 (U)
0.21223   0.24739

1   C 0 s             0.00000   1.90847
0 px            0.00000   0.00000
0 py           -1.21683  -0.00000
0 pz           -0.00000   0.00000
2   H 0 s            -0.74926  -0.76083
......
....
```

In bulk calculations, if a keyword 'MO.fileout' is set in ON, LCAO coefficients at k-points which are specified by the keyword 'MO.kpoint' are output into a file *.out. For cluster calculations, 'level.of.fileout' should be 2 to output LCAO coefficients. But, for band calculations, the relevant keyword is 'MO.fileout' rather than 'level.of.fileout'.

2011-11-10