Just a little confused on what a specific column in DMATMT.OUT means. For the following exerpt from a DMATMT.OUT file, i get that the first two numbers in the header are spin indices, so this block is along the diagonal of the spin part of the occupation matrix, then the first two columns below are the two m_l quantum number indices. Following these though, why are there two more columns? I assumed there would be only three columns, where the third is the entry in the occupation matrix for these spin and m_l indices. Am I missing something here?
Hi Harry!
Yes you missed the fact that the density matrix is in general hermitean. Although you might expect a real matrix in the case of time reversal symmetry and without spin-orbit coupling this will not happen due to the fact that it is written in a complex basis, spherical harmonics.
Best/ Lars
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Ah I see, thanks for the clarification. So the two columns are the real and imaginary parts respectively then? And I should expect the diagonal elements to be entirely real right?
thanks,
Harry
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Another point I thought of... to which f states does the occupation matrix refer? The DFT+U addition acts on all f states (5f and 4f) as far as I'm aware, however there's no distinction here. From adding up diagonal elements in DMATMT.OUT and integrating under the f DOS, it seems as if DMATMT.OUT only includes the 5f states... again, am I missing something here?
Regards,
Harry
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Wich states you get depends on your settings for core and the valence states. DMATMT contains all f-character of the valence electrons on the site. If you have 4f and 5f in the valence, you should get both. However, so far I am aware off, most of the species files put the 4f into the core once you're reached at least the 5f row in the periodic table.
best regards
Michael
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Hi All,
Just a little confused on what a specific column in DMATMT.OUT means. For the following exerpt from a DMATMT.OUT file, i get that the first two numbers in the header are spin indices, so this block is along the diagonal of the spin part of the occupation matrix, then the first two columns below are the two m_l quantum number indices. Following these though, why are there two more columns? I assumed there would be only three columns, where the third is the entry in the occupation matrix for these spin and m_l indices. Am I missing something here?
1 1 : ispn, jspn; m1, m2, dmatmt below -3 -3 0.7046487492 0.000000000 -3 -2 0.000000000 0.000000000 -3 -1 0.2243929491E-01 0.3087998800E-01 -3 0 0.000000000 0.000000000 -3 1 0.3325715841E-01 -0.1255462857E-01 -3 2 0.000000000 0.000000000 -3 3 0.1403907015 -0.1496483255E-01 -2 -3 0.000000000 0.000000000 -2 -2 0.2068587456 0.000000000 -2 -1 0.000000000 0.000000000 -2 0 -0.4398401952E-01 -0.2952496171E-01 -2 1 0.000000000 0.000000000 -2 2 -0.2632795533E-02 0.2549139287E-02 -2 3 0.000000000 0.000000000 -1 -3 0.2243929491E-01 -0.3087998800E-01 -1 -2 0.000000000 0.000000000 -1 -1 0.3557300161 0.000000000 -1 0 0.000000000 0.000000000 -1 1 0.4879346045E-01 0.3068579646E-01 -1 2 0.000000000 0.000000000 -1 3 0.1190234500E-01 -0.8130225804E-02 0 -3 0.000000000 0.000000000 0 -2 -0.4398401952E-01 0.2952496171E-01 0 -1 0.000000000 0.000000000 0 0 0.5724422843 0.000000000 0 1 0.000000000 0.000000000 0 2 -0.2411430732E-01 -0.1764517532E-01 0 3 0.000000000 0.000000000 1 -3 0.3325715841E-01 0.1255462857E-01 1 -2 0.000000000 0.000000000 1 -1 0.4879346045E-01 -0.3068579646E-01 1 0 0.000000000 0.000000000 1 1 0.1569286725 0.000000000 1 2 0.000000000 0.000000000 1 3 0.9664423646E-02 0.4047072442E-02 2 -3 0.000000000 0.000000000 2 -2 -0.2632795533E-02 -0.2549139287E-02 2 -1 0.000000000 0.000000000 2 0 -0.2411430732E-01 0.1764517532E-01 2 1 0.000000000 0.000000000 2 2 0.1124923581 0.000000000 2 3 0.000000000 0.000000000 3 -3 0.1403907015 0.1496483255E-01 3 -2 0.000000000 0.000000000 3 -1 0.1190234500E-01 0.8130225804E-02 3 0 0.000000000 0.000000000 3 1 0.9664423646E-02 -0.4047072442E-02 3 2 0.000000000 0.000000000 3 3 0.6370914567E-01 0.000000000Harry
Hi Harry!
Yes you missed the fact that the density matrix is in general hermitean. Although you might expect a real matrix in the case of time reversal symmetry and without spin-orbit coupling this will not happen due to the fact that it is written in a complex basis, spherical harmonics.
Best/ Lars
Ah I see, thanks for the clarification. So the two columns are the real and imaginary parts respectively then? And I should expect the diagonal elements to be entirely real right?
thanks,
Harry
yes & yes
Thanks Lars!
Another point I thought of... to which f states does the occupation matrix refer? The DFT+U addition acts on all f states (5f and 4f) as far as I'm aware, however there's no distinction here. From adding up diagonal elements in DMATMT.OUT and integrating under the f DOS, it seems as if DMATMT.OUT only includes the 5f states... again, am I missing something here?
Regards,
Harry
Dear Harry,
Wich states you get depends on your settings for core and the valence states. DMATMT contains all f-character of the valence electrons on the site. If you have 4f and 5f in the valence, you should get both. However, so far I am aware off, most of the species files put the 4f into the core once you're reached at least the 5f row in the periodic table.
best regards
Michael
Ah that makes sense, thanks!