[Wien] [SPAM?] Re: [SPAM?] same k vector, different eigenvectors

[曹迎迎]

Dear Prof. Blaha,

  Thank you for your reply. 

  I have checked the eigenvalue and made sure that it is not degenerate. Actually, the second eigenvalue is -5.633 and differs from the first value -5.833 by about 0.2 Ry.

  I undersatand the phase freedom of eigenvactor, but it seems like that the difference not only came from diagonalization. After trace back the output of the program, i find that the Hamiltonian matrix elements are not the same. In the 2-kpt case, the Hamiltonian(HS) given by hamilt in lapw1 is

 ...

 -0.296635514229139      -0.296635514229139      -7.955504967907867E-003
...,

while in the 101-kpt case, it is

...

 -0.296635514229139      -0.296635514229139      -7.955504967907853E-003
....

Is this a numerical error? Or did i do something wrong?

  In fact , I want to get finally the momment matrix case.mommat by the OPTIC module. And i find that the two mommat files are different to each other at the same k vector from two klists. That is why i check the eigenvectors. If there is only the phase freedom in the eigenvector, does it affect the momment matrix?

  Once again, thank you for your response and support. I look forward to hearing back from you soon.

  Best regards, Yingying Cao
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