mirror of https://gitlab.com/QEF/q-e.git
582 lines
39 KiB
Plaintext
582 lines
39 KiB
Plaintext
|
|
=-------------------------------------------------------------------=
|
|
|
|
Hubbard U parameters:
|
|
|
|
site n. type label spin new_type new_label Hubbard U (eV)
|
|
1 1 Co 1 1 Co 3d 5.7008
|
|
2 2 O 1 2 O 2p 13.1849
|
|
3 2 O 1 2 O 2p 13.1849
|
|
|
|
=-------------------------------------------------------------------=
|
|
|
|
|
|
Hubbard V parameters:
|
|
(adapted for a 3x3x3 supercell)
|
|
|
|
Atom 1 Atom 2 Distance (Bohr) Hubbard V (eV)
|
|
|
|
1 Co 1 Co 0.000000 5.7008
|
|
1 Co 19 O 3.630748 1.1289
|
|
1 Co 46 O 3.630748 1.1289
|
|
1 Co 43 O 3.630748 1.1289
|
|
1 Co 54 O 3.630748 1.1289
|
|
1 Co 11 O 3.630748 1.1289
|
|
1 Co 22 O 3.630748 1.1289
|
|
1 Co 49 Co 5.321586 -0.0355
|
|
1 Co 25 Co 5.321586 -0.0355
|
|
1 Co 33 Co 5.321586 -0.0355
|
|
1 Co 30 O 6.442175 0.3692
|
|
1 Co 14 O 6.442175 0.3692
|
|
1 Co 2 O 6.917913 0.0058
|
|
1 Co 7 O 6.917913 0.0058
|
|
1 Co 62 O 8.727932 -0.0479
|
|
1 Co 26 O 8.727932 -0.0479
|
|
1 Co 86 O 8.727932 -0.0479
|
|
1 Co 50 O 8.727932 -0.0479
|
|
1 Co 34 O 8.727932 -0.0479
|
|
1 Co 78 O 8.727932 -0.0479
|
|
1 Co 45 Co 9.370500 -0.0328
|
|
1 Co 53 Co 9.370500 -0.0328
|
|
1 Co 21 Co 9.370500 -0.0328
|
|
1 Co 13 Co 10.776156 -0.0402
|
|
|
|
2 O 2 O 0.000000 13.1849
|
|
2 O 65 Co 3.630748 1.1289
|
|
2 O 89 Co 3.630748 1.1289
|
|
2 O 57 Co 3.630748 1.1289
|
|
2 O 47 O 4.940654 1.6596
|
|
2 O 23 O 4.940654 1.6596
|
|
2 O 55 O 4.940654 1.6596
|
|
2 O 50 O 5.321586 2.8580
|
|
2 O 26 O 5.321586 2.8580
|
|
2 O 34 O 5.321586 2.8580
|
|
2 O 19 O 5.854351 0.4702
|
|
2 O 11 O 5.854351 0.4702
|
|
2 O 43 O 5.854351 0.4702
|
|
2 O 37 Co 6.442175 0.3692
|
|
2 O 1 Co 6.917913 0.0058
|
|
2 O 15 O 7.261497 0.7122
|
|
2 O 49 Co 8.727932 -0.0479
|
|
2 O 25 Co 8.727932 -0.0479
|
|
2 O 33 Co 8.727932 -0.0479
|
|
2 O 46 O 9.370500 -0.4457
|
|
2 O 54 O 9.370500 -0.4457
|
|
2 O 22 O 9.370500 -0.4457
|
|
2 O 14 O 10.776156 -0.3994
|
|
|
|
3 O 3 O 0.000000 13.1849
|
|
3 O 93 Co 3.630748 1.1289
|
|
3 O 101 Co 3.630748 1.1289
|
|
3 O 69 Co 3.630748 1.1289
|
|
3 O 66 O 4.940654 1.6596
|
|
3 O 90 O 4.940654 1.6596
|
|
3 O 58 O 4.940654 1.6596
|
|
3 O 51 O 5.321586 2.8580
|
|
3 O 27 O 5.321586 2.8580
|
|
3 O 35 O 5.321586 2.8580
|
|
3 O 94 O 5.854351 0.4702
|
|
3 O 102 O 5.854351 0.4702
|
|
3 O 70 O 5.854351 0.4702
|
|
3 O 105 Co 6.917913 0.0058
|
|
3 O 38 O 7.261497 0.7122
|
|
3 O 47 O 9.370500 -0.4457
|
|
3 O 55 O 9.370500 -0.4457
|
|
3 O 23 O 9.370500 -0.4457
|
|
3 O 15 O 10.776156 -0.3994
|
|
|
|
|
|
=-------------------------------------------------------------------=
|
|
|
|
6 nearest neighbors of every atom are written to the file parameters.out
|
|
|
|
chi0 matrix :
|
|
-0.374095 0.000040 0.000758 0.000365 0.035659 -0.000054 0.000365 0.035659
|
|
-0.000054 0.007055 -0.000054 0.035659 0.000365 0.035659 -0.000054 0.007055
|
|
-0.000054 0.035659 0.007055 -0.000054 0.035659 0.000605 0.000758 0.000040
|
|
|
|
0.000040 -0.116065 -0.000013 0.035659 0.000002 0.003469 0.035659 0.000002
|
|
0.003469 -0.000054 0.002382 0.000021 0.035659 0.000002 0.003469 -0.000054
|
|
0.002382 0.000021 -0.000054 0.002382 0.000021 0.000758 0.000009 0.018228
|
|
|
|
0.000758 -0.000013 -0.116065 -0.000054 0.003469 0.000002 -0.000054 0.003469
|
|
0.000002 0.035659 0.000021 0.002382 -0.000054 0.003469 0.000002 0.035659
|
|
0.000021 0.002382 0.035659 0.000021 0.002382 0.000040 0.018228 0.000009
|
|
|
|
0.000365 0.035659 -0.000054 -0.374095 0.000040 0.000758 0.007055 -0.000054
|
|
0.035659 0.000365 0.035659 -0.000054 0.007055 -0.000054 0.035659 0.000365
|
|
0.035659 -0.000054 0.000605 0.000758 0.000040 0.007055 -0.000054 0.035659
|
|
|
|
0.035659 0.000002 0.003469 0.000040 -0.116065 -0.000013 -0.000054 0.002382
|
|
0.000021 0.035659 0.000002 0.003469 -0.000054 0.002382 0.000021 0.035659
|
|
0.000002 0.003469 0.000758 0.000009 0.018228 -0.000054 0.002382 0.000021
|
|
|
|
-0.000054 0.003469 0.000002 0.000758 -0.000013 -0.116065 0.035659 0.000021
|
|
0.002382 -0.000054 0.003469 0.000002 0.035659 0.000021 0.002382 -0.000054
|
|
0.003469 0.000002 0.000040 0.018228 0.000009 0.035659 0.000021 0.002382
|
|
|
|
0.000365 0.035659 -0.000054 0.007055 -0.000054 0.035659 -0.374095 0.000040
|
|
0.000758 0.000365 0.035659 -0.000054 0.007055 -0.000054 0.035659 0.000605
|
|
0.000758 0.000040 0.000365 0.035659 -0.000054 0.007055 -0.000054 0.035659
|
|
|
|
0.035659 0.000002 0.003469 -0.000054 0.002382 0.000021 0.000040 -0.116065
|
|
-0.000013 0.035659 0.000002 0.003469 -0.000054 0.002382 0.000021 0.000758
|
|
0.000009 0.018228 0.035659 0.000002 0.003469 -0.000054 0.002382 0.000021
|
|
|
|
-0.000054 0.003469 0.000002 0.035659 0.000021 0.002382 0.000758 -0.000013
|
|
-0.116065 -0.000054 0.003469 0.000002 0.035659 0.000021 0.002382 0.000040
|
|
0.018228 0.000009 -0.000054 0.003469 0.000002 0.035659 0.000021 0.002382
|
|
|
|
0.007055 -0.000054 0.035659 0.000365 0.035659 -0.000054 0.000365 0.035659
|
|
-0.000054 -0.374095 0.000040 0.000758 0.000605 0.000758 0.000040 0.007055
|
|
-0.000054 0.035659 0.007055 -0.000054 0.035659 0.000365 0.035659 -0.000054
|
|
|
|
-0.000054 0.002382 0.000021 0.035659 0.000002 0.003469 0.035659 0.000002
|
|
0.003469 0.000040 -0.116065 -0.000013 0.000758 0.000009 0.018228 -0.000054
|
|
0.002382 0.000021 -0.000054 0.002382 0.000021 0.035659 0.000002 0.003469
|
|
|
|
0.035659 0.000021 0.002382 -0.000054 0.003469 0.000002 -0.000054 0.003469
|
|
0.000002 0.000758 -0.000013 -0.116065 0.000040 0.018228 0.000009 0.035659
|
|
0.000021 0.002382 0.035659 0.000021 0.002382 -0.000054 0.003469 0.000002
|
|
|
|
0.000365 0.035659 -0.000054 0.007055 -0.000054 0.035659 0.007055 -0.000054
|
|
0.035659 0.000605 0.000758 0.000040 -0.374095 0.000040 0.000758 0.000365
|
|
0.035659 -0.000054 0.000365 0.035659 -0.000054 0.007055 -0.000054 0.035659
|
|
|
|
0.035659 0.000002 0.003469 -0.000054 0.002382 0.000021 -0.000054 0.002382
|
|
0.000021 0.000758 0.000009 0.018228 0.000040 -0.116065 -0.000013 0.035659
|
|
0.000002 0.003469 0.035659 0.000002 0.003469 -0.000054 0.002382 0.000021
|
|
|
|
-0.000054 0.003469 0.000002 0.035659 0.000021 0.002382 0.035659 0.000021
|
|
0.002382 0.000040 0.018228 0.000009 0.000758 -0.000013 -0.116065 -0.000054
|
|
0.003469 0.000002 -0.000054 0.003469 0.000002 0.035659 0.000021 0.002382
|
|
|
|
0.007055 -0.000054 0.035659 0.000365 0.035659 -0.000054 0.000605 0.000758
|
|
0.000040 0.007055 -0.000054 0.035659 0.000365 0.035659 -0.000054 -0.374095
|
|
0.000040 0.000758 0.007055 -0.000054 0.035659 0.000365 0.035659 -0.000054
|
|
|
|
-0.000054 0.002382 0.000021 0.035659 0.000002 0.003469 0.000758 0.000009
|
|
0.018228 -0.000054 0.002382 0.000021 0.035659 0.000002 0.003469 0.000040
|
|
-0.116065 -0.000013 -0.000054 0.002382 0.000021 0.035659 0.000002 0.003469
|
|
|
|
0.035659 0.000021 0.002382 -0.000054 0.003469 0.000002 0.000040 0.018228
|
|
0.000009 0.035659 0.000021 0.002382 -0.000054 0.003469 0.000002 0.000758
|
|
-0.000013 -0.116065 0.035659 0.000021 0.002382 -0.000054 0.003469 0.000002
|
|
|
|
0.007055 -0.000054 0.035659 0.000605 0.000758 0.000040 0.000365 0.035659
|
|
-0.000054 0.007055 -0.000054 0.035659 0.000365 0.035659 -0.000054 0.007055
|
|
-0.000054 0.035659 -0.374095 0.000040 0.000758 0.000365 0.035659 -0.000054
|
|
|
|
-0.000054 0.002382 0.000021 0.000758 0.000009 0.018228 0.035659 0.000002
|
|
0.003469 -0.000054 0.002382 0.000021 0.035659 0.000002 0.003469 -0.000054
|
|
0.002382 0.000021 0.000040 -0.116065 -0.000013 0.035659 0.000002 0.003469
|
|
|
|
0.035659 0.000021 0.002382 0.000040 0.018228 0.000009 -0.000054 0.003469
|
|
0.000002 0.035659 0.000021 0.002382 -0.000054 0.003469 0.000002 0.035659
|
|
0.000021 0.002382 0.000758 -0.000013 -0.116065 -0.000054 0.003469 0.000002
|
|
|
|
0.000605 0.000758 0.000040 0.007055 -0.000054 0.035659 0.007055 -0.000054
|
|
0.035659 0.000365 0.035659 -0.000054 0.007055 -0.000054 0.035659 0.000365
|
|
0.035659 -0.000054 0.000365 0.035659 -0.000054 -0.374095 0.000040 0.000758
|
|
|
|
0.000758 0.000009 0.018228 -0.000054 0.002382 0.000021 -0.000054 0.002382
|
|
0.000021 0.035659 0.000002 0.003469 -0.000054 0.002382 0.000021 0.035659
|
|
0.000002 0.003469 0.035659 0.000002 0.003469 0.000040 -0.116065 -0.000013
|
|
|
|
0.000040 0.018228 0.000009 0.035659 0.000021 0.002382 0.035659 0.000021
|
|
0.002382 -0.000054 0.003469 0.000002 0.035659 0.000021 0.002382 -0.000054
|
|
0.003469 0.000002 -0.000054 0.003469 0.000002 0.000758 -0.000013 -0.116065
|
|
|
|
|
|
chi matrix :
|
|
-0.120406 0.000152 -0.000320 0.000008 0.010180 -0.000047 0.000008 0.010180
|
|
-0.000047 0.000985 -0.000047 0.010180 0.000008 0.010180 -0.000047 0.000985
|
|
-0.000047 0.010180 0.000985 -0.000047 0.010180 0.000133 -0.000320 0.000152
|
|
|
|
0.000152 -0.048442 0.000101 0.010180 -0.000809 0.002152 0.010180 -0.000809
|
|
0.002152 -0.000047 0.004541 0.001001 0.010180 -0.000809 0.002152 -0.000047
|
|
0.004541 0.001001 -0.000047 0.004541 0.001001 -0.000320 -0.000613 0.002436
|
|
|
|
-0.000320 0.000101 -0.048442 -0.000047 0.002152 -0.000809 -0.000047 0.002152
|
|
-0.000809 0.010180 0.001001 0.004541 -0.000047 0.002152 -0.000809 0.010180
|
|
0.001001 0.004541 0.010180 0.001001 0.004541 0.000152 0.002436 -0.000613
|
|
|
|
0.000008 0.010180 -0.000047 -0.120406 0.000152 -0.000320 0.000985 -0.000047
|
|
0.010180 0.000008 0.010180 -0.000047 0.000985 -0.000047 0.010180 0.000008
|
|
0.010180 -0.000047 0.000133 -0.000320 0.000152 0.000985 -0.000047 0.010180
|
|
|
|
0.010180 -0.000809 0.002152 0.000152 -0.048442 0.000101 -0.000047 0.004541
|
|
0.001001 0.010180 -0.000809 0.002152 -0.000047 0.004541 0.001001 0.010180
|
|
-0.000809 0.002152 -0.000320 -0.000613 0.002436 -0.000047 0.004541 0.001001
|
|
|
|
-0.000047 0.002152 -0.000809 -0.000320 0.000101 -0.048442 0.010180 0.001001
|
|
0.004541 -0.000047 0.002152 -0.000809 0.010180 0.001001 0.004541 -0.000047
|
|
0.002152 -0.000809 0.000152 0.002436 -0.000613 0.010180 0.001001 0.004541
|
|
|
|
0.000008 0.010180 -0.000047 0.000985 -0.000047 0.010180 -0.120406 0.000152
|
|
-0.000320 0.000008 0.010180 -0.000047 0.000985 -0.000047 0.010180 0.000133
|
|
-0.000320 0.000152 0.000008 0.010180 -0.000047 0.000985 -0.000047 0.010180
|
|
|
|
0.010180 -0.000809 0.002152 -0.000047 0.004541 0.001001 0.000152 -0.048442
|
|
0.000101 0.010180 -0.000809 0.002152 -0.000047 0.004541 0.001001 -0.000320
|
|
-0.000613 0.002436 0.010180 -0.000809 0.002152 -0.000047 0.004541 0.001001
|
|
|
|
-0.000047 0.002152 -0.000809 0.010180 0.001001 0.004541 -0.000320 0.000101
|
|
-0.048442 -0.000047 0.002152 -0.000809 0.010180 0.001001 0.004541 0.000152
|
|
0.002436 -0.000613 -0.000047 0.002152 -0.000809 0.010180 0.001001 0.004541
|
|
|
|
0.000985 -0.000047 0.010180 0.000008 0.010180 -0.000047 0.000008 0.010180
|
|
-0.000047 -0.120406 0.000152 -0.000320 0.000133 -0.000320 0.000152 0.000985
|
|
-0.000047 0.010180 0.000985 -0.000047 0.010180 0.000008 0.010180 -0.000047
|
|
|
|
-0.000047 0.004541 0.001001 0.010180 -0.000809 0.002152 0.010180 -0.000809
|
|
0.002152 0.000152 -0.048442 0.000101 -0.000320 -0.000613 0.002436 -0.000047
|
|
0.004541 0.001001 -0.000047 0.004541 0.001001 0.010180 -0.000809 0.002152
|
|
|
|
0.010180 0.001001 0.004541 -0.000047 0.002152 -0.000809 -0.000047 0.002152
|
|
-0.000809 -0.000320 0.000101 -0.048442 0.000152 0.002436 -0.000613 0.010180
|
|
0.001001 0.004541 0.010180 0.001001 0.004541 -0.000047 0.002152 -0.000809
|
|
|
|
0.000008 0.010180 -0.000047 0.000985 -0.000047 0.010180 0.000985 -0.000047
|
|
0.010180 0.000133 -0.000320 0.000152 -0.120406 0.000152 -0.000320 0.000008
|
|
0.010180 -0.000047 0.000008 0.010180 -0.000047 0.000985 -0.000047 0.010180
|
|
|
|
0.010180 -0.000809 0.002152 -0.000047 0.004541 0.001001 -0.000047 0.004541
|
|
0.001001 -0.000320 -0.000613 0.002436 0.000152 -0.048442 0.000101 0.010180
|
|
-0.000809 0.002152 0.010180 -0.000809 0.002152 -0.000047 0.004541 0.001001
|
|
|
|
-0.000047 0.002152 -0.000809 0.010180 0.001001 0.004541 0.010180 0.001001
|
|
0.004541 0.000152 0.002436 -0.000613 -0.000320 0.000101 -0.048442 -0.000047
|
|
0.002152 -0.000809 -0.000047 0.002152 -0.000809 0.010180 0.001001 0.004541
|
|
|
|
0.000985 -0.000047 0.010180 0.000008 0.010180 -0.000047 0.000133 -0.000320
|
|
0.000152 0.000985 -0.000047 0.010180 0.000008 0.010180 -0.000047 -0.120406
|
|
0.000152 -0.000320 0.000985 -0.000047 0.010180 0.000008 0.010180 -0.000047
|
|
|
|
-0.000047 0.004541 0.001001 0.010180 -0.000809 0.002152 -0.000320 -0.000613
|
|
0.002436 -0.000047 0.004541 0.001001 0.010180 -0.000809 0.002152 0.000152
|
|
-0.048442 0.000101 -0.000047 0.004541 0.001001 0.010180 -0.000809 0.002152
|
|
|
|
0.010180 0.001001 0.004541 -0.000047 0.002152 -0.000809 0.000152 0.002436
|
|
-0.000613 0.010180 0.001001 0.004541 -0.000047 0.002152 -0.000809 -0.000320
|
|
0.000101 -0.048442 0.010180 0.001001 0.004541 -0.000047 0.002152 -0.000809
|
|
|
|
0.000985 -0.000047 0.010180 0.000133 -0.000320 0.000152 0.000008 0.010180
|
|
-0.000047 0.000985 -0.000047 0.010180 0.000008 0.010180 -0.000047 0.000985
|
|
-0.000047 0.010180 -0.120406 0.000152 -0.000320 0.000008 0.010180 -0.000047
|
|
|
|
-0.000047 0.004541 0.001001 -0.000320 -0.000613 0.002436 0.010180 -0.000809
|
|
0.002152 -0.000047 0.004541 0.001001 0.010180 -0.000809 0.002152 -0.000047
|
|
0.004541 0.001001 0.000152 -0.048442 0.000101 0.010180 -0.000809 0.002152
|
|
|
|
0.010180 0.001001 0.004541 0.000152 0.002436 -0.000613 -0.000047 0.002152
|
|
-0.000809 0.010180 0.001001 0.004541 -0.000047 0.002152 -0.000809 0.010180
|
|
0.001001 0.004541 -0.000320 0.000101 -0.048442 -0.000047 0.002152 -0.000809
|
|
|
|
0.000133 -0.000320 0.000152 0.000985 -0.000047 0.010180 0.000985 -0.000047
|
|
0.010180 0.000008 0.010180 -0.000047 0.000985 -0.000047 0.010180 0.000008
|
|
0.010180 -0.000047 0.000008 0.010180 -0.000047 -0.120406 0.000152 -0.000320
|
|
|
|
-0.000320 -0.000613 0.002436 -0.000047 0.004541 0.001001 -0.000047 0.004541
|
|
0.001001 0.010180 -0.000809 0.002152 -0.000047 0.004541 0.001001 0.010180
|
|
-0.000809 0.002152 0.010180 -0.000809 0.002152 0.000152 -0.048442 0.000101
|
|
|
|
0.000152 0.002436 -0.000613 0.010180 0.001001 0.004541 0.010180 0.001001
|
|
0.004541 -0.000047 0.002152 -0.000809 0.010180 0.001001 0.004541 -0.000047
|
|
0.002152 -0.000809 -0.000047 0.002152 -0.000809 -0.000320 0.000101 -0.048442
|
|
|
|
|
|
chi0^{-1} matrix :
|
|
-6.018051 -0.106348 -4.555890 -0.078857 -5.497029 -0.103868 -0.078857 -5.497029
|
|
-0.103868 -3.222053 -0.103868 -5.497029 -0.078857 -5.497029 -0.103868 -3.222053
|
|
-0.103868 -5.497029 -3.222053 -0.103868 -5.497029 -0.079705 -4.555890 -0.106348
|
|
|
|
-0.106348 -16.195978 -0.136427 -5.497029 -0.139575 -7.362764 -5.497029 -0.139575
|
|
-7.362764 -0.103868 -7.303419 -0.140584 -5.497029 -0.139575 -7.362764 -0.103868
|
|
-7.303419 -0.140584 -0.103868 -7.303419 -0.140584 -4.555890 -0.137654 -8.748109
|
|
|
|
-4.555890 -0.136427 -16.195978 -0.103868 -7.362764 -0.139575 -0.103868 -7.362764
|
|
-0.139575 -5.497029 -0.140584 -7.303419 -0.103868 -7.362764 -0.139575 -5.497029
|
|
-0.140584 -7.303419 -5.497029 -0.140584 -7.303419 -0.106348 -8.748109 -0.137654
|
|
|
|
-0.078857 -5.497029 -0.103868 -6.018051 -0.106348 -4.555890 -3.222053 -0.103868
|
|
-5.497029 -0.078857 -5.497029 -0.103868 -3.222053 -0.103868 -5.497029 -0.078857
|
|
-5.497029 -0.103868 -0.079705 -4.555890 -0.106348 -3.222053 -0.103868 -5.497029
|
|
|
|
-5.497029 -0.139575 -7.362764 -0.106348 -16.195978 -0.136427 -0.103868 -7.303419
|
|
-0.140584 -5.497029 -0.139575 -7.362764 -0.103868 -7.303419 -0.140584 -5.497029
|
|
-0.139575 -7.362764 -4.555890 -0.137654 -8.748109 -0.103868 -7.303419 -0.140584
|
|
|
|
-0.103868 -7.362764 -0.139575 -4.555890 -0.136427 -16.195978 -5.497029 -0.140584
|
|
-7.303419 -0.103868 -7.362764 -0.139575 -5.497029 -0.140584 -7.303419 -0.103868
|
|
-7.362764 -0.139575 -0.106348 -8.748109 -0.137654 -5.497029 -0.140584 -7.303419
|
|
|
|
-0.078857 -5.497029 -0.103868 -3.222053 -0.103868 -5.497029 -6.018051 -0.106348
|
|
-4.555890 -0.078857 -5.497029 -0.103868 -3.222053 -0.103868 -5.497029 -0.079705
|
|
-4.555890 -0.106348 -0.078857 -5.497029 -0.103868 -3.222053 -0.103868 -5.497029
|
|
|
|
-5.497029 -0.139575 -7.362764 -0.103868 -7.303419 -0.140584 -0.106348 -16.195978
|
|
-0.136427 -5.497029 -0.139575 -7.362764 -0.103868 -7.303419 -0.140584 -4.555890
|
|
-0.137654 -8.748109 -5.497029 -0.139575 -7.362764 -0.103868 -7.303419 -0.140584
|
|
|
|
-0.103868 -7.362764 -0.139575 -5.497029 -0.140584 -7.303419 -4.555890 -0.136427
|
|
-16.195978 -0.103868 -7.362764 -0.139575 -5.497029 -0.140584 -7.303419 -0.106348
|
|
-8.748109 -0.137654 -0.103868 -7.362764 -0.139575 -5.497029 -0.140584 -7.303419
|
|
|
|
-3.222053 -0.103868 -5.497029 -0.078857 -5.497029 -0.103868 -0.078857 -5.497029
|
|
-0.103868 -6.018051 -0.106348 -4.555890 -0.079705 -4.555890 -0.106348 -3.222053
|
|
-0.103868 -5.497029 -3.222053 -0.103868 -5.497029 -0.078857 -5.497029 -0.103868
|
|
|
|
-0.103868 -7.303419 -0.140584 -5.497029 -0.139575 -7.362764 -5.497029 -0.139575
|
|
-7.362764 -0.106348 -16.195978 -0.136427 -4.555890 -0.137654 -8.748109 -0.103868
|
|
-7.303419 -0.140584 -0.103868 -7.303419 -0.140584 -5.497029 -0.139575 -7.362764
|
|
|
|
-5.497029 -0.140584 -7.303419 -0.103868 -7.362764 -0.139575 -0.103868 -7.362764
|
|
-0.139575 -4.555890 -0.136427 -16.195978 -0.106348 -8.748109 -0.137654 -5.497029
|
|
-0.140584 -7.303419 -5.497029 -0.140584 -7.303419 -0.103868 -7.362764 -0.139575
|
|
|
|
-0.078857 -5.497029 -0.103868 -3.222053 -0.103868 -5.497029 -3.222053 -0.103868
|
|
-5.497029 -0.079705 -4.555890 -0.106348 -6.018051 -0.106348 -4.555890 -0.078857
|
|
-5.497029 -0.103868 -0.078857 -5.497029 -0.103868 -3.222053 -0.103868 -5.497029
|
|
|
|
-5.497029 -0.139575 -7.362764 -0.103868 -7.303419 -0.140584 -0.103868 -7.303419
|
|
-0.140584 -4.555890 -0.137654 -8.748109 -0.106348 -16.195978 -0.136427 -5.497029
|
|
-0.139575 -7.362764 -5.497029 -0.139575 -7.362764 -0.103868 -7.303419 -0.140584
|
|
|
|
-0.103868 -7.362764 -0.139575 -5.497029 -0.140584 -7.303419 -5.497029 -0.140584
|
|
-7.303419 -0.106348 -8.748109 -0.137654 -4.555890 -0.136427 -16.195978 -0.103868
|
|
-7.362764 -0.139575 -0.103868 -7.362764 -0.139575 -5.497029 -0.140584 -7.303419
|
|
|
|
-3.222053 -0.103868 -5.497029 -0.078857 -5.497029 -0.103868 -0.079705 -4.555890
|
|
-0.106348 -3.222053 -0.103868 -5.497029 -0.078857 -5.497029 -0.103868 -6.018051
|
|
-0.106348 -4.555890 -3.222053 -0.103868 -5.497029 -0.078857 -5.497029 -0.103868
|
|
|
|
-0.103868 -7.303419 -0.140584 -5.497029 -0.139575 -7.362764 -4.555890 -0.137654
|
|
-8.748109 -0.103868 -7.303419 -0.140584 -5.497029 -0.139575 -7.362764 -0.106348
|
|
-16.195978 -0.136427 -0.103868 -7.303419 -0.140584 -5.497029 -0.139575 -7.362764
|
|
|
|
-5.497029 -0.140584 -7.303419 -0.103868 -7.362764 -0.139575 -0.106348 -8.748109
|
|
-0.137654 -5.497029 -0.140584 -7.303419 -0.103868 -7.362764 -0.139575 -4.555890
|
|
-0.136427 -16.195978 -5.497029 -0.140584 -7.303419 -0.103868 -7.362764 -0.139575
|
|
|
|
-3.222053 -0.103868 -5.497029 -0.079705 -4.555890 -0.106348 -0.078857 -5.497029
|
|
-0.103868 -3.222053 -0.103868 -5.497029 -0.078857 -5.497029 -0.103868 -3.222053
|
|
-0.103868 -5.497029 -6.018051 -0.106348 -4.555890 -0.078857 -5.497029 -0.103868
|
|
|
|
-0.103868 -7.303419 -0.140584 -4.555890 -0.137654 -8.748109 -5.497029 -0.139575
|
|
-7.362764 -0.103868 -7.303419 -0.140584 -5.497029 -0.139575 -7.362764 -0.103868
|
|
-7.303419 -0.140584 -0.106348 -16.195978 -0.136427 -5.497029 -0.139575 -7.362764
|
|
|
|
-5.497029 -0.140584 -7.303419 -0.106348 -8.748109 -0.137654 -0.103868 -7.362764
|
|
-0.139575 -5.497029 -0.140584 -7.303419 -0.103868 -7.362764 -0.139575 -5.497029
|
|
-0.140584 -7.303419 -4.555890 -0.136427 -16.195978 -0.103868 -7.362764 -0.139575
|
|
|
|
-0.079705 -4.555890 -0.106348 -3.222053 -0.103868 -5.497029 -3.222053 -0.103868
|
|
-5.497029 -0.078857 -5.497029 -0.103868 -3.222053 -0.103868 -5.497029 -0.078857
|
|
-5.497029 -0.103868 -0.078857 -5.497029 -0.103868 -6.018051 -0.106348 -4.555890
|
|
|
|
-4.555890 -0.137654 -8.748109 -0.103868 -7.303419 -0.140584 -0.103868 -7.303419
|
|
-0.140584 -5.497029 -0.139575 -7.362764 -0.103868 -7.303419 -0.140584 -5.497029
|
|
-0.139575 -7.362764 -5.497029 -0.139575 -7.362764 -0.106348 -16.195978 -0.136427
|
|
|
|
-0.106348 -8.748109 -0.137654 -5.497029 -0.140584 -7.303419 -5.497029 -0.140584
|
|
-7.303419 -0.103868 -7.362764 -0.139575 -5.497029 -0.140584 -7.303419 -0.103868
|
|
-7.362764 -0.139575 -0.103868 -7.362764 -0.139575 -4.555890 -0.136427 -16.195978
|
|
|
|
|
|
chi^{-1} matrix :
|
|
-11.718841 -0.112198 -4.925112 -0.046042 -6.625956 -0.055924 -0.046042 -6.625956
|
|
-0.055924 -3.186580 -0.055924 -6.625956 -0.046042 -6.625956 -0.055924 -3.186580
|
|
-0.055924 -6.625956 -3.186580 -0.055924 -6.625956 -0.039533 -4.925112 -0.112198
|
|
|
|
-0.112198 -29.380923 -0.268605 -6.625956 0.306154 -9.022316 -6.625956 0.306154
|
|
-9.022316 -0.055924 -10.161437 -0.610740 -6.625956 0.306154 -9.022316 -0.055924
|
|
-10.161437 -0.610740 -0.055924 -10.161437 -0.610740 -4.925112 0.261759 -9.460309
|
|
|
|
-4.925112 -0.268605 -29.380923 -0.055924 -9.022316 0.306154 -0.055924 -9.022316
|
|
0.306154 -6.625956 -0.610740 -10.161437 -0.055924 -9.022316 0.306154 -6.625956
|
|
-0.610740 -10.161437 -6.625956 -0.610740 -10.161437 -0.112198 -9.460309 0.261759
|
|
|
|
-0.046042 -6.625956 -0.055924 -11.718841 -0.112198 -4.925112 -3.186580 -0.055924
|
|
-6.625956 -0.046042 -6.625956 -0.055924 -3.186580 -0.055924 -6.625956 -0.046042
|
|
-6.625956 -0.055924 -0.039533 -4.925112 -0.112198 -3.186580 -0.055924 -6.625956
|
|
|
|
-6.625956 0.306154 -9.022316 -0.112198 -29.380923 -0.268605 -0.055924 -10.161437
|
|
-0.610740 -6.625956 0.306154 -9.022316 -0.055924 -10.161437 -0.610740 -6.625956
|
|
0.306154 -9.022316 -4.925112 0.261759 -9.460309 -0.055924 -10.161437 -0.610740
|
|
|
|
-0.055924 -9.022316 0.306154 -4.925112 -0.268605 -29.380923 -6.625956 -0.610740
|
|
-10.161437 -0.055924 -9.022316 0.306154 -6.625956 -0.610740 -10.161437 -0.055924
|
|
-9.022316 0.306154 -0.112198 -9.460309 0.261759 -6.625956 -0.610740 -10.161437
|
|
|
|
-0.046042 -6.625956 -0.055924 -3.186580 -0.055924 -6.625956 -11.718841 -0.112198
|
|
-4.925112 -0.046042 -6.625956 -0.055924 -3.186580 -0.055924 -6.625956 -0.039533
|
|
-4.925112 -0.112198 -0.046042 -6.625956 -0.055924 -3.186580 -0.055924 -6.625956
|
|
|
|
-6.625956 0.306154 -9.022316 -0.055924 -10.161437 -0.610740 -0.112198 -29.380923
|
|
-0.268605 -6.625956 0.306154 -9.022316 -0.055924 -10.161437 -0.610740 -4.925112
|
|
0.261759 -9.460309 -6.625956 0.306154 -9.022316 -0.055924 -10.161437 -0.610740
|
|
|
|
-0.055924 -9.022316 0.306154 -6.625956 -0.610740 -10.161437 -4.925112 -0.268605
|
|
-29.380923 -0.055924 -9.022316 0.306154 -6.625956 -0.610740 -10.161437 -0.112198
|
|
-9.460309 0.261759 -0.055924 -9.022316 0.306154 -6.625956 -0.610740 -10.161437
|
|
|
|
-3.186580 -0.055924 -6.625956 -0.046042 -6.625956 -0.055924 -0.046042 -6.625956
|
|
-0.055924 -11.718841 -0.112198 -4.925112 -0.039533 -4.925112 -0.112198 -3.186580
|
|
-0.055924 -6.625956 -3.186580 -0.055924 -6.625956 -0.046042 -6.625956 -0.055924
|
|
|
|
-0.055924 -10.161437 -0.610740 -6.625956 0.306154 -9.022316 -6.625956 0.306154
|
|
-9.022316 -0.112198 -29.380923 -0.268605 -4.925112 0.261759 -9.460309 -0.055924
|
|
-10.161437 -0.610740 -0.055924 -10.161437 -0.610740 -6.625956 0.306154 -9.022316
|
|
|
|
-6.625956 -0.610740 -10.161437 -0.055924 -9.022316 0.306154 -0.055924 -9.022316
|
|
0.306154 -4.925112 -0.268605 -29.380923 -0.112198 -9.460309 0.261759 -6.625956
|
|
-0.610740 -10.161437 -6.625956 -0.610740 -10.161437 -0.055924 -9.022316 0.306154
|
|
|
|
-0.046042 -6.625956 -0.055924 -3.186580 -0.055924 -6.625956 -3.186580 -0.055924
|
|
-6.625956 -0.039533 -4.925112 -0.112198 -11.718841 -0.112198 -4.925112 -0.046042
|
|
-6.625956 -0.055924 -0.046042 -6.625956 -0.055924 -3.186580 -0.055924 -6.625956
|
|
|
|
-6.625956 0.306154 -9.022316 -0.055924 -10.161437 -0.610740 -0.055924 -10.161437
|
|
-0.610740 -4.925112 0.261759 -9.460309 -0.112198 -29.380923 -0.268605 -6.625956
|
|
0.306154 -9.022316 -6.625956 0.306154 -9.022316 -0.055924 -10.161437 -0.610740
|
|
|
|
-0.055924 -9.022316 0.306154 -6.625956 -0.610740 -10.161437 -6.625956 -0.610740
|
|
-10.161437 -0.112198 -9.460309 0.261759 -4.925112 -0.268605 -29.380923 -0.055924
|
|
-9.022316 0.306154 -0.055924 -9.022316 0.306154 -6.625956 -0.610740 -10.161437
|
|
|
|
-3.186580 -0.055924 -6.625956 -0.046042 -6.625956 -0.055924 -0.039533 -4.925112
|
|
-0.112198 -3.186580 -0.055924 -6.625956 -0.046042 -6.625956 -0.055924 -11.718841
|
|
-0.112198 -4.925112 -3.186580 -0.055924 -6.625956 -0.046042 -6.625956 -0.055924
|
|
|
|
-0.055924 -10.161437 -0.610740 -6.625956 0.306154 -9.022316 -4.925112 0.261759
|
|
-9.460309 -0.055924 -10.161437 -0.610740 -6.625956 0.306154 -9.022316 -0.112198
|
|
-29.380923 -0.268605 -0.055924 -10.161437 -0.610740 -6.625956 0.306154 -9.022316
|
|
|
|
-6.625956 -0.610740 -10.161437 -0.055924 -9.022316 0.306154 -0.112198 -9.460309
|
|
0.261759 -6.625956 -0.610740 -10.161437 -0.055924 -9.022316 0.306154 -4.925112
|
|
-0.268605 -29.380923 -6.625956 -0.610740 -10.161437 -0.055924 -9.022316 0.306154
|
|
|
|
-3.186580 -0.055924 -6.625956 -0.039533 -4.925112 -0.112198 -0.046042 -6.625956
|
|
-0.055924 -3.186580 -0.055924 -6.625956 -0.046042 -6.625956 -0.055924 -3.186580
|
|
-0.055924 -6.625956 -11.718841 -0.112198 -4.925112 -0.046042 -6.625956 -0.055924
|
|
|
|
-0.055924 -10.161437 -0.610740 -4.925112 0.261759 -9.460309 -6.625956 0.306154
|
|
-9.022316 -0.055924 -10.161437 -0.610740 -6.625956 0.306154 -9.022316 -0.055924
|
|
-10.161437 -0.610740 -0.112198 -29.380923 -0.268605 -6.625956 0.306154 -9.022316
|
|
|
|
-6.625956 -0.610740 -10.161437 -0.112198 -9.460309 0.261759 -0.055924 -9.022316
|
|
0.306154 -6.625956 -0.610740 -10.161437 -0.055924 -9.022316 0.306154 -6.625956
|
|
-0.610740 -10.161437 -4.925112 -0.268605 -29.380923 -0.055924 -9.022316 0.306154
|
|
|
|
-0.039533 -4.925112 -0.112198 -3.186580 -0.055924 -6.625956 -3.186580 -0.055924
|
|
-6.625956 -0.046042 -6.625956 -0.055924 -3.186580 -0.055924 -6.625956 -0.046042
|
|
-6.625956 -0.055924 -0.046042 -6.625956 -0.055924 -11.718841 -0.112198 -4.925112
|
|
|
|
-4.925112 0.261759 -9.460309 -0.055924 -10.161437 -0.610740 -0.055924 -10.161437
|
|
-0.610740 -6.625956 0.306154 -9.022316 -0.055924 -10.161437 -0.610740 -6.625956
|
|
0.306154 -9.022316 -6.625956 0.306154 -9.022316 -0.112198 -29.380923 -0.268605
|
|
|
|
-0.112198 -9.460309 0.261759 -6.625956 -0.610740 -10.161437 -6.625956 -0.610740
|
|
-10.161437 -0.055924 -9.022316 0.306154 -6.625956 -0.610740 -10.161437 -0.055924
|
|
-9.022316 0.306154 -0.055924 -9.022316 0.306154 -4.925112 -0.268605 -29.380923
|
|
|
|
|
|
Hubbard matrix :
|
|
5.700791 0.005850 0.369221 -0.032815 1.128927 -0.047944 -0.032815 1.128927
|
|
-0.047944 -0.035472 -0.047944 1.128927 -0.032815 1.128927 -0.047944 -0.035472
|
|
-0.047944 1.128927 -0.035472 -0.047944 1.128927 -0.040172 0.369221 0.005850
|
|
|
|
0.005850 13.184945 0.132179 1.128927 -0.445729 1.659552 1.128927 -0.445729
|
|
1.659552 -0.047944 2.858018 0.470156 1.128927 -0.445729 1.659552 -0.047944
|
|
2.858018 0.470156 -0.047944 2.858018 0.470156 0.369221 -0.399412 0.712200
|
|
|
|
0.369221 0.132179 13.184945 -0.047944 1.659552 -0.445729 -0.047944 1.659552
|
|
-0.445729 1.128927 0.470156 2.858018 -0.047944 1.659552 -0.445729 1.128927
|
|
0.470156 2.858018 1.128927 0.470156 2.858018 0.005850 0.712200 -0.399412
|
|
|
|
-0.032815 1.128927 -0.047944 5.700791 0.005850 0.369221 -0.035472 -0.047944
|
|
1.128927 -0.032815 1.128927 -0.047944 -0.035472 -0.047944 1.128927 -0.032815
|
|
1.128927 -0.047944 -0.040172 0.369221 0.005850 -0.035472 -0.047944 1.128927
|
|
|
|
1.128927 -0.445729 1.659552 0.005850 13.184945 0.132179 -0.047944 2.858018
|
|
0.470156 1.128927 -0.445729 1.659552 -0.047944 2.858018 0.470156 1.128927
|
|
-0.445729 1.659552 0.369221 -0.399412 0.712200 -0.047944 2.858018 0.470156
|
|
|
|
-0.047944 1.659552 -0.445729 0.369221 0.132179 13.184945 1.128927 0.470156
|
|
2.858018 -0.047944 1.659552 -0.445729 1.128927 0.470156 2.858018 -0.047944
|
|
1.659552 -0.445729 0.005850 0.712200 -0.399412 1.128927 0.470156 2.858018
|
|
|
|
-0.032815 1.128927 -0.047944 -0.035472 -0.047944 1.128927 5.700791 0.005850
|
|
0.369221 -0.032815 1.128927 -0.047944 -0.035472 -0.047944 1.128927 -0.040172
|
|
0.369221 0.005850 -0.032815 1.128927 -0.047944 -0.035472 -0.047944 1.128927
|
|
|
|
1.128927 -0.445729 1.659552 -0.047944 2.858018 0.470156 0.005850 13.184945
|
|
0.132179 1.128927 -0.445729 1.659552 -0.047944 2.858018 0.470156 0.369221
|
|
-0.399412 0.712200 1.128927 -0.445729 1.659552 -0.047944 2.858018 0.470156
|
|
|
|
-0.047944 1.659552 -0.445729 1.128927 0.470156 2.858018 0.369221 0.132179
|
|
13.184945 -0.047944 1.659552 -0.445729 1.128927 0.470156 2.858018 0.005850
|
|
0.712200 -0.399412 -0.047944 1.659552 -0.445729 1.128927 0.470156 2.858018
|
|
|
|
-0.035472 -0.047944 1.128927 -0.032815 1.128927 -0.047944 -0.032815 1.128927
|
|
-0.047944 5.700791 0.005850 0.369221 -0.040172 0.369221 0.005850 -0.035472
|
|
-0.047944 1.128927 -0.035472 -0.047944 1.128927 -0.032815 1.128927 -0.047944
|
|
|
|
-0.047944 2.858018 0.470156 1.128927 -0.445729 1.659552 1.128927 -0.445729
|
|
1.659552 0.005850 13.184945 0.132179 0.369221 -0.399412 0.712200 -0.047944
|
|
2.858018 0.470156 -0.047944 2.858018 0.470156 1.128927 -0.445729 1.659552
|
|
|
|
1.128927 0.470156 2.858018 -0.047944 1.659552 -0.445729 -0.047944 1.659552
|
|
-0.445729 0.369221 0.132179 13.184945 0.005850 0.712200 -0.399412 1.128927
|
|
0.470156 2.858018 1.128927 0.470156 2.858018 -0.047944 1.659552 -0.445729
|
|
|
|
-0.032815 1.128927 -0.047944 -0.035472 -0.047944 1.128927 -0.035472 -0.047944
|
|
1.128927 -0.040172 0.369221 0.005850 5.700791 0.005850 0.369221 -0.032815
|
|
1.128927 -0.047944 -0.032815 1.128927 -0.047944 -0.035472 -0.047944 1.128927
|
|
|
|
1.128927 -0.445729 1.659552 -0.047944 2.858018 0.470156 -0.047944 2.858018
|
|
0.470156 0.369221 -0.399412 0.712200 0.005850 13.184945 0.132179 1.128927
|
|
-0.445729 1.659552 1.128927 -0.445729 1.659552 -0.047944 2.858018 0.470156
|
|
|
|
-0.047944 1.659552 -0.445729 1.128927 0.470156 2.858018 1.128927 0.470156
|
|
2.858018 0.005850 0.712200 -0.399412 0.369221 0.132179 13.184945 -0.047944
|
|
1.659552 -0.445729 -0.047944 1.659552 -0.445729 1.128927 0.470156 2.858018
|
|
|
|
-0.035472 -0.047944 1.128927 -0.032815 1.128927 -0.047944 -0.040172 0.369221
|
|
0.005850 -0.035472 -0.047944 1.128927 -0.032815 1.128927 -0.047944 5.700791
|
|
0.005850 0.369221 -0.035472 -0.047944 1.128927 -0.032815 1.128927 -0.047944
|
|
|
|
-0.047944 2.858018 0.470156 1.128927 -0.445729 1.659552 0.369221 -0.399412
|
|
0.712200 -0.047944 2.858018 0.470156 1.128927 -0.445729 1.659552 0.005850
|
|
13.184945 0.132179 -0.047944 2.858018 0.470156 1.128927 -0.445729 1.659552
|
|
|
|
1.128927 0.470156 2.858018 -0.047944 1.659552 -0.445729 0.005850 0.712200
|
|
-0.399412 1.128927 0.470156 2.858018 -0.047944 1.659552 -0.445729 0.369221
|
|
0.132179 13.184945 1.128927 0.470156 2.858018 -0.047944 1.659552 -0.445729
|
|
|
|
-0.035472 -0.047944 1.128927 -0.040172 0.369221 0.005850 -0.032815 1.128927
|
|
-0.047944 -0.035472 -0.047944 1.128927 -0.032815 1.128927 -0.047944 -0.035472
|
|
-0.047944 1.128927 5.700791 0.005850 0.369221 -0.032815 1.128927 -0.047944
|
|
|
|
-0.047944 2.858018 0.470156 0.369221 -0.399412 0.712200 1.128927 -0.445729
|
|
1.659552 -0.047944 2.858018 0.470156 1.128927 -0.445729 1.659552 -0.047944
|
|
2.858018 0.470156 0.005850 13.184945 0.132179 1.128927 -0.445729 1.659552
|
|
|
|
1.128927 0.470156 2.858018 0.005850 0.712200 -0.399412 -0.047944 1.659552
|
|
-0.445729 1.128927 0.470156 2.858018 -0.047944 1.659552 -0.445729 1.128927
|
|
0.470156 2.858018 0.369221 0.132179 13.184945 -0.047944 1.659552 -0.445729
|
|
|
|
-0.040172 0.369221 0.005850 -0.035472 -0.047944 1.128927 -0.035472 -0.047944
|
|
1.128927 -0.032815 1.128927 -0.047944 -0.035472 -0.047944 1.128927 -0.032815
|
|
1.128927 -0.047944 -0.032815 1.128927 -0.047944 5.700791 0.005850 0.369221
|
|
|
|
0.369221 -0.399412 0.712200 -0.047944 2.858018 0.470156 -0.047944 2.858018
|
|
0.470156 1.128927 -0.445729 1.659552 -0.047944 2.858018 0.470156 1.128927
|
|
-0.445729 1.659552 1.128927 -0.445729 1.659552 0.005850 13.184945 0.132179
|
|
|
|
0.005850 0.712200 -0.399412 1.128927 0.470156 2.858018 1.128927 0.470156
|
|
2.858018 -0.047944 1.659552 -0.445729 1.128927 0.470156 2.858018 -0.047944
|
|
1.659552 -0.445729 -0.047944 1.659552 -0.445729 0.369221 0.132179 13.184945
|
|
|