[CP2K-user] Kohn Sham Hamiltonian

[fa...@gmail.com]

Dear Elaheh,

I don't know how to print the indices easily. But you can use 
DFT%PRINT%KS_CSR_WRITE and DFT%PRINT%S_CSR_WRITE to write the Hamiltonain 
and overlap matrices to the disk. If you use k-points a file for each 
k-point is created in the ordering given in the output file.

Cheers,
Fabian

On Wednesday, 2 December 2020 at 12:07:10 UTC+1 akho... at gmail.com 
wrote:

> Hello,
> I have extracted the Kohn Sham Hamiltonian using   &AO_MATRICES HIGH 
> ----> KOHN_SHAM_MATRIX .TRUE. , in order to plot the band structure myself 
> using the Hamiltonian matrix. However, the format of the output is not 
> clear to me. I believe each block of Hamiltonian corresponds to the 
> interaction of the primary cell with a specific neigboring cell. but it is 
> not specified in the output file which block is related to which 
> neighboring cell, i.e. what are the cell indices corresponding to each 
> block. Is there any way that I can access the cell indices related to each 
> Hamiltonian block?
> I would greatly appreciate your help.
> kind regards,
> Elaheh Akhoundi
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201203/51443b72/attachment.htm>