calculate Hamiltonian eigenvalue in siesta-4.1-b2

Asked by zhikai on 2018-09-12

Dear siesta developers and users

I am trying to calculate MPSH eigenvalues by tbtrans. To calculate it, I add a fdf flag in the input file, such as:

TS.TBT.CalcIeig T

However, there is no xxxx.IEIG file generated. The version of siesta/transiesta/tbtrans is 4.1-b2. I have no idea why it happens.

Any help will be appreciated!

Zhikai

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
2018-09-12
Last query:
2018-09-12
Last reply:
2018-09-12
Best Nick Papior (nickpapior) said : #1

Please read the manual. The MPSH is not implemented in 4.0 or above.

To calculate the MPSH eigenvalues you could read in the Hamiltonian via sisl https://github.com/zerothi/sisl.

Something like this:

>>> script.py
import sisl as si
H = si.get_sile('siesta.TSHS').read_hamiltonian()
H = H.sub([10, 11, 12])
print(H.eigh())
>>>

which will calculate the MPSH eigenvalues for the 11th, 12th and 13th atom.

zhikai (zhikaizhao) said : #2

Thanks Nick Papior, that solved my question.