forked from xatu-code/xatu
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathMoS2.log
65 lines (62 loc) · 4.05 KB
/
MoS2.log
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
Parsing w90 file...
Parsed Wannier90 _tb.out
+---------------------------------------------------------------------------+
| |
| Xatu |
| v1.3.1 - 28/03/2024 |
| https://github.com/alejandrojuria/xatu |
| |
| [Authors] |
| A. J. Uría-Álvarez, J. J. Esteve-Paredes, M. A. García-Blázquez, |
| J. J. Palacios |
| Universidad Autónoma de Madrid, Spain |
+---------------------------------------------------------------------------+
+---------------------------------------------------------------------------+
| Parameters |
+---------------------------------------------------------------------------+
System configuration file: ../esteve/w90_tb/MoS2_spin_wannier_07032024_tb.dat
Exciton configuration file: examples/excitonconfig/MoS2.txt
Number of cells: 30
Valence bands: 24 25
Conduction bands: 26 27 28 29
Gauge used: lattice
Calculation mode: realspace
Potential: keldysh
Scissor cut: 0.000000
+---------------------------------------------------------------------------+
| Initialization |
+---------------------------------------------------------------------------+
Creating BZ mesh... Done. Number of k points in BZ mesh: 900
Initializing basis for BSE... Diagonalizing H0 for all k points... Done
Computing lattice Fourier transform... Done
BSE dimension: 7200
Initializing Bethe-Salpeter matrix... Done
Solving BSE with exact diagonalization... Done
+---------------------------------------------------------------------------+
| Results |
+---------------------------------------------------------------------------+
+---------------+-----------------------------+-----------------------------+
| N | Eigval (eV) | Degeneracy |
+---------------+-----------------------------+-----------------------------+
| 1| 1.397475| 1|
+---------------+-----------------------------+-----------------------------+
| 2| 1.397574| 1|
+---------------+-----------------------------+-----------------------------+
| 3| 1.520722| 1|
+---------------+-----------------------------+-----------------------------+
| 4| 1.520726| 1|
+---------------+-----------------------------+-----------------------------+
| 5| 1.815288| 1|
+---------------+-----------------------------+-----------------------------+
| 6| 1.815292| 1|
+---------------+-----------------------------+-----------------------------+
| 7| 1.950369| 1|
+---------------+-----------------------------+-----------------------------+
| 8| 1.950384| 1|
+---------------+-----------------------------+-----------------------------+
+---------------------------------------------------------------------------+
| Output |
+---------------------------------------------------------------------------+
Writing absorption spectrum fo file...
Rhop is NOT empty! Filling extendedMotif with it...
Elapsed time: 504.354000 s