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MoS2_valley.log
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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_valley.txt
Number of cells: 30
Valence bands: 24 25
Conduction bands: 26 27
Gauge used: lattice
Calculation mode: realspace
Potential: keldysh
Scissor cut: 0.000000
+---------------------------------------------------------------------------+
| Initialization |
+---------------------------------------------------------------------------+
Creating BZ mesh... Done. Number of k points in BZ mesh: 3600
Number of k points in submesh: 900
Shifting BZ mesh by vector: 0.662800 -1.148000 0.000000
Initializing basis for BSE... Diagonalizing H0 for all k points... Done
Computing lattice Fourier transform... Done
BSE dimension: 3600
Initializing Bethe-Salpeter matrix... Done
Solving BSE with exact diagonalization... Done
+---------------------------------------------------------------------------+
| Results |
+---------------------------------------------------------------------------+
+---------------+-----------------------------+-----------------------------+
| N | Eigval (eV) | Degeneracy |
+---------------+-----------------------------+-----------------------------+
| 1| 2.355032| 1|
+---------------+-----------------------------+-----------------------------+
| 2| 2.358452| 1|
+---------------+-----------------------------+-----------------------------+
| 3| 2.410323| 1|
+---------------+-----------------------------+-----------------------------+
| 4| 2.413981| 1|
+---------------+-----------------------------+-----------------------------+
| 5| 2.513931| 1|
+---------------+-----------------------------+-----------------------------+
| 6| 2.517962| 1|
+---------------+-----------------------------+-----------------------------+
| 7| 2.519084| 1|
+---------------+-----------------------------+-----------------------------+
| 8| 2.531035| 1|
+---------------+-----------------------------+-----------------------------+
+---------------------------------------------------------------------------+
| Output |
+---------------------------------------------------------------------------+
Writing absorption spectrum fo file...
Rhop is NOT empty! Filling extendedMotif with it...
Elapsed time: 153.741000 s