QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: rounoknaimniloy on January 5, 2023, 09:44
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I have done LCAO Device calculation for a system(ML-Na3Bi). I used SG15-SO basis set. Now how can I extract real space hamiltonian? I am using 2019 version of quantumatk.
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Hi,
The hamiltonian can be accessed in orbital space.
Please refer to the LowLevelEntities:
https://docs.quantumatk.com/tutorials/low_level_entities/low_level_entities.html
Real-space eigenstates can be obtained from the dedicated analysis objects (see Eigenstate or Blochstate objects in the reference manual).
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From low level entity I can get H(k) & S(k). But not real space hamiltomian? .