mirror of https://gitlab.com/QEF/q-e.git
101 lines
4.3 KiB
Plaintext
101 lines
4.3 KiB
Plaintext
|
|
=-------------------------------------------------------------------=
|
|
|
|
Hubbard U parameters:
|
|
|
|
site n. type label spin new_type new_label Hubbard U (eV)
|
|
1 1 Co 1 1 Co 7.3388
|
|
|
|
=-------------------------------------------------------------------=
|
|
|
|
|
|
chi0 matrix :
|
|
-0.276261 0.000265 0.000265 0.006820 0.000265 0.006820 0.006820 0.000964
|
|
|
|
0.000265 -0.276261 0.006820 0.000265 0.006820 0.000265 0.000964 0.006820
|
|
|
|
0.000265 0.006820 -0.276261 0.000265 0.006820 0.000964 0.000265 0.006820
|
|
|
|
0.006820 0.000265 0.000265 -0.276261 0.000964 0.006820 0.006820 0.000265
|
|
|
|
0.000265 0.006820 0.006820 0.000964 -0.276261 0.000265 0.000265 0.006820
|
|
|
|
0.006820 0.000265 0.000964 0.006820 0.000265 -0.276261 0.006820 0.000265
|
|
|
|
0.006820 0.000964 0.000265 0.006820 0.000265 0.006820 -0.276261 0.000265
|
|
|
|
0.000964 0.006820 0.006820 0.000265 0.006820 0.000265 0.000265 -0.276261
|
|
|
|
|
|
chi matrix :
|
|
-0.091264 0.000009 0.000009 0.001432 0.000009 0.001432 0.001432 0.000155
|
|
|
|
0.000009 -0.091264 0.001432 0.000009 0.001432 0.000009 0.000155 0.001432
|
|
|
|
0.000009 0.001432 -0.091264 0.000009 0.001432 0.000155 0.000009 0.001432
|
|
|
|
0.001432 0.000009 0.000009 -0.091264 0.000155 0.001432 0.001432 0.000009
|
|
|
|
0.000009 0.001432 0.001432 0.000155 -0.091264 0.000009 0.000009 0.001432
|
|
|
|
0.001432 0.000009 0.000155 0.001432 0.000009 -0.091264 0.001432 0.000009
|
|
|
|
0.001432 0.000155 0.000009 0.001432 0.000009 0.001432 -0.091264 0.000009
|
|
|
|
0.000155 0.001432 0.001432 0.000009 0.001432 0.000009 0.000009 -0.091264
|
|
|
|
|
|
chi0^{-1} matrix :
|
|
-3.626805 -0.004546 -0.004546 -0.094217 -0.004546 -0.094217 -0.094217 -0.013262
|
|
|
|
-0.004546 -3.626805 -0.094217 -0.004546 -0.094217 -0.004546 -0.013262 -0.094217
|
|
|
|
-0.004546 -0.094217 -3.626805 -0.004546 -0.094217 -0.013262 -0.004546 -0.094217
|
|
|
|
-0.094217 -0.004546 -0.004546 -3.626805 -0.013262 -0.094217 -0.094217 -0.004546
|
|
|
|
-0.004546 -0.094217 -0.094217 -0.013262 -3.626805 -0.004546 -0.004546 -0.094217
|
|
|
|
-0.094217 -0.004546 -0.013262 -0.094217 -0.004546 -3.626805 -0.094217 -0.004546
|
|
|
|
-0.094217 -0.013262 -0.004546 -0.094217 -0.004546 -0.094217 -3.626805 -0.004546
|
|
|
|
-0.013262 -0.094217 -0.094217 -0.004546 -0.094217 -0.004546 -0.004546 -3.626805
|
|
|
|
|
|
chi^{-1} matrix :
|
|
-10.965587 -0.001759 -0.001759 -0.177689 -0.001759 -0.177689 -0.177689 -0.018782
|
|
|
|
-0.001759 -10.965587 -0.177689 -0.001759 -0.177689 -0.001759 -0.018782 -0.177689
|
|
|
|
-0.001759 -0.177689 -10.965587 -0.001759 -0.177689 -0.018782 -0.001759 -0.177689
|
|
|
|
-0.177689 -0.001759 -0.001759 -10.965587 -0.018782 -0.177689 -0.177689 -0.001759
|
|
|
|
-0.001759 -0.177689 -0.177689 -0.018782 -10.965587 -0.001759 -0.001759 -0.177689
|
|
|
|
-0.177689 -0.001759 -0.018782 -0.177689 -0.001759 -10.965587 -0.177689 -0.001759
|
|
|
|
-0.177689 -0.018782 -0.001759 -0.177689 -0.001759 -0.177689 -10.965587 -0.001759
|
|
|
|
-0.018782 -0.177689 -0.177689 -0.001759 -0.177689 -0.001759 -0.001759 -10.965587
|
|
|
|
|
|
Hubbard matrix :
|
|
7.338782 -0.002788 -0.002788 0.083472 -0.002788 0.083472 0.083472 0.005520
|
|
|
|
-0.002788 7.338782 0.083472 -0.002788 0.083472 -0.002788 0.005520 0.083472
|
|
|
|
-0.002788 0.083472 7.338782 -0.002788 0.083472 0.005520 -0.002788 0.083472
|
|
|
|
0.083472 -0.002788 -0.002788 7.338782 0.005520 0.083472 0.083472 -0.002788
|
|
|
|
-0.002788 0.083472 0.083472 0.005520 7.338782 -0.002788 -0.002788 0.083472
|
|
|
|
0.083472 -0.002788 0.005520 0.083472 -0.002788 7.338782 0.083472 -0.002788
|
|
|
|
0.083472 0.005520 -0.002788 0.083472 -0.002788 0.083472 7.338782 -0.002788
|
|
|
|
0.005520 0.083472 0.083472 -0.002788 0.083472 -0.002788 -0.002788 7.338782
|
|
|