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How to Write Wavefunction
Date: 2012/04/01 19:35
Name: zhe

Dear Dr. Ozaki,

I want to extract wavefunctions for postprocessing purpose. Is it possible for Openmx to write the wavefunction in the output, which "contains the information of the k-points for which wavefunctions coefficients are written, and the energies and coefficients of each wavefunction which was specified in the input file, also information on the atomic species and the orbitals"(cited from Siesta manual)? And how can I achieve that?

I appreciate very much your help. Looking forward to your reply.

Kind regards,
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Re: How to Write Wavefunction ( No.1 )
Date: 2012/04/03 21:26
Name: T. Ozaki


Those information can be found from the *.out file.
Please look at



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