[Wien] question on psi_nk

[唐峰]

Hi!
As we know, the wavefunction in the atomic sphere is written in case.almblm via  lapw2. I want to make sure that whether this wave function is defintely Bloch eigenstate, i.e. psi_nk.  For I have made a test that by calculating  S(k,k')_nn'=<u_nk|u_n'k'> (attention we use lattice-peridoic function u.)   A cyclic product, i.e. W=S(k1,k2)S(k2,k3)S(k3,k4)...S(k_N,k1), will be subject to the restriction of TP (if any) symmetry. TP symmetry, preserving momentum, will restrict the above matrix (i.e. W)'s determinant to be a real quantity. However I failed to reach that expected result. So may be I have some misunderstanding in the wavefunction of the sphere? (Note that the contribution out of the sphere is consistent with the expectation, but that of the atomic sphere is not.)
Best regards!
FT




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Nanjing National Laboratory of Solid Microstructure

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