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hamiltonian matrix
Posted: Wed Nov 23, 2011 9:14 am
by assari10
Is it possible to obtain matrix elements of hamiltonian using VASP?
hamiltonian matrix
Posted: Wed Nov 23, 2011 12:47 pm
by admin
Re: hamiltonian matrix
Posted: Sun Aug 07, 2022 11:16 pm
by hongyang_ma
Hi,
I think the link is dead. Could you please resend a valid link?
Best,
Hongyang
Re: hamiltonian matrix
Posted: Tue Aug 09, 2022 1:16 pm
by alexey.tal
Hi,
Here is the valid
link. If you are interested in obtaining the matrix elements of the Hamiltonian you can do it in the basis of Wannier functions (see keyword write_hr in Wannier90), but in the Bloch states or plane-wave basis it is currently not possible.
Re: hamiltonian matrix
Posted: Tue Aug 09, 2022 11:30 pm
by hongyang_ma
Hi,
All right. Thanks for the clarification.
Best,
Hongyang