mirror of https://gitlab.com/QEF/q-e.git
101 lines
4.4 KiB
Plaintext
101 lines
4.4 KiB
Plaintext
|
|
=-------------------------------------------------------------------------------=
|
|
|
|
Hubbard U parameters:
|
|
|
|
site n. type label spin new_type new_label manifold Hubbard U (eV)
|
|
1 1 Au 1 1 Au 5d 6.4417
|
|
|
|
=-------------------------------------------------------------------------------=
|
|
|
|
|
|
chi0 matrix :
|
|
-0.076454 0.007014 0.007014 0.007014 0.007014 0.007014 0.007014 0.001244
|
|
|
|
0.007014 -0.076454 0.007014 0.007014 0.007014 0.007014 0.001244 0.007014
|
|
|
|
0.007014 0.007014 -0.076454 0.007014 0.007014 0.001244 0.007014 0.007014
|
|
|
|
0.007014 0.007014 0.007014 -0.076454 0.001244 0.007014 0.007014 0.007014
|
|
|
|
0.007014 0.007014 0.007014 0.001244 -0.076454 0.007014 0.007014 0.007014
|
|
|
|
0.007014 0.007014 0.001244 0.007014 0.007014 -0.076454 0.007014 0.007014
|
|
|
|
0.007014 0.001244 0.007014 0.007014 0.007014 0.007014 -0.076454 0.007014
|
|
|
|
0.001244 0.007014 0.007014 0.007014 0.007014 0.007014 0.007014 -0.076454
|
|
|
|
|
|
chi matrix :
|
|
-0.050127 0.003209 0.003209 0.003209 0.003209 0.003209 0.003209 0.002573
|
|
|
|
0.003209 -0.050127 0.003209 0.003209 0.003209 0.003209 0.002573 0.003209
|
|
|
|
0.003209 0.003209 -0.050127 0.003209 0.003209 0.002573 0.003209 0.003209
|
|
|
|
0.003209 0.003209 0.003209 -0.050127 0.002573 0.003209 0.003209 0.003209
|
|
|
|
0.003209 0.003209 0.003209 0.002573 -0.050127 0.003209 0.003209 0.003209
|
|
|
|
0.003209 0.003209 0.002573 0.003209 0.003209 -0.050127 0.003209 0.003209
|
|
|
|
0.003209 0.002573 0.003209 0.003209 0.003209 0.003209 -0.050127 0.003209
|
|
|
|
0.002573 0.003209 0.003209 0.003209 0.003209 0.003209 0.003209 -0.050127
|
|
|
|
|
|
chi0^{-1} matrix :
|
|
-14.411125 -2.372934 -2.372934 -2.372934 -2.372934 -2.372934 -2.372934 -1.540750
|
|
|
|
-2.372934 -14.411125 -2.372934 -2.372934 -2.372934 -2.372934 -1.540750 -2.372934
|
|
|
|
-2.372934 -2.372934 -14.411125 -2.372934 -2.372934 -1.540750 -2.372934 -2.372934
|
|
|
|
-2.372934 -2.372934 -2.372934 -14.411125 -1.540750 -2.372934 -2.372934 -2.372934
|
|
|
|
-2.372934 -2.372934 -2.372934 -1.540750 -14.411125 -2.372934 -2.372934 -2.372934
|
|
|
|
-2.372934 -2.372934 -1.540750 -2.372934 -2.372934 -14.411125 -2.372934 -2.372934
|
|
|
|
-2.372934 -1.540750 -2.372934 -2.372934 -2.372934 -2.372934 -14.411125 -2.372934
|
|
|
|
-1.540750 -2.372934 -2.372934 -2.372934 -2.372934 -2.372934 -2.372934 -14.411125
|
|
|
|
|
|
chi^{-1} matrix :
|
|
-20.852776 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -1.877421
|
|
|
|
-2.100952 -20.852776 -2.100952 -2.100952 -2.100952 -2.100952 -1.877421 -2.100952
|
|
|
|
-2.100952 -2.100952 -20.852776 -2.100952 -2.100952 -1.877421 -2.100952 -2.100952
|
|
|
|
-2.100952 -2.100952 -2.100952 -20.852776 -1.877421 -2.100952 -2.100952 -2.100952
|
|
|
|
-2.100952 -2.100952 -2.100952 -1.877421 -20.852776 -2.100952 -2.100952 -2.100952
|
|
|
|
-2.100952 -2.100952 -1.877421 -2.100952 -2.100952 -20.852776 -2.100952 -2.100952
|
|
|
|
-2.100952 -1.877421 -2.100952 -2.100952 -2.100952 -2.100952 -20.852776 -2.100952
|
|
|
|
-1.877421 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -20.852776
|
|
|
|
|
|
Hubbard matrix :
|
|
6.441651 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 0.336671
|
|
|
|
-0.271982 6.441651 -0.271982 -0.271982 -0.271982 -0.271982 0.336671 -0.271982
|
|
|
|
-0.271982 -0.271982 6.441651 -0.271982 -0.271982 0.336671 -0.271982 -0.271982
|
|
|
|
-0.271982 -0.271982 -0.271982 6.441651 0.336671 -0.271982 -0.271982 -0.271982
|
|
|
|
-0.271982 -0.271982 -0.271982 0.336671 6.441651 -0.271982 -0.271982 -0.271982
|
|
|
|
-0.271982 -0.271982 0.336671 -0.271982 -0.271982 6.441651 -0.271982 -0.271982
|
|
|
|
-0.271982 0.336671 -0.271982 -0.271982 -0.271982 -0.271982 6.441651 -0.271982
|
|
|
|
0.336671 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 6.441651
|
|
|