hamiltonian matrix

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assari10
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hamiltonian matrix

#1 Post by assari10 » Wed Nov 23, 2011 9:14 am

Is it possible to obtain matrix elements of hamiltonian using VASP?
Last edited by assari10 on Wed Nov 23, 2011 9:14 am, edited 1 time in total.
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admin
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hamiltonian matrix

#2 Post by admin » Wed Nov 23, 2011 12:47 pm

Check the post:
http://cms.mpi.univie.ac.at/vasp-forum/ ... .php?4.472
Last edited by admin on Wed Nov 23, 2011 12:47 pm, edited 1 time in total.
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hongyang_ma
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Re: hamiltonian matrix

#3 Post by hongyang_ma » Sun Aug 07, 2022 11:16 pm

Hi,

I think the link is dead. Could you please resend a valid link?

Best,
Hongyang
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alexey.tal
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Re: hamiltonian matrix

#4 Post by alexey.tal » Tue Aug 09, 2022 1:16 pm

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.
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hongyang_ma
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Re: hamiltonian matrix

#5 Post by hongyang_ma » Tue Aug 09, 2022 11:30 pm

Hi,

All right. Thanks for the clarification.

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Hongyang
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