Hi developers,

Why the max eigval in **‘EIGVAL_RTTDDFT.OUT’** is always smaller than value in the **‘EIGVAL_0.OUT’**, here is a example of MoS2,

EIGVAL_0.OUT (1.2 MB)

EIGVAL_RTTDDFT.OUT (95.8 KB)

As far as I understand, the number of energy eigvals of each kpoint in **‘EIGVAL_RTTDDFT.OUT’** is equal to the total bands(valence+conduction) and the number in **‘EIGVAL_0.OUT’** is equal to the Hamiltonian size. What’s the connection between them?

Many thanks!

Hi cooman-long,

basically, you are right in your assumptions.

In **EIGVAL_RTTDDFT.OUT**, we print out the KS eigenvalues up to the number of unoccupied states given by `nempty`

. The eigenvalues are printed out this way for all **k-points**.

In **EIGVAL_0.OUT**, for each **k-point**, we diagonalize the Hamiltonian, and print out all its eigenvalues. This means, we print out KS eigenvalues for all possible unoccupied states. That is why max(eigenvalue) in **EIGVAL_0.OUT** is larger than max(eigenvalue) in **EIGVAL_RTTDDFT.OUT**.

Best regards,

Ronaldo Rodrigues Pela