mirror of
https://github.com/triqs/dft_tools
synced 2024-12-27 23:03:51 +01:00
42 lines
1.4 KiB
Plaintext
42 lines
1.4 KiB
Plaintext
|
|
||
|
|
+----------------------------+
|
||
|
|
| Real-space lattice vectors |
|
||
|
|
+----------------------------+
|
||
|
|
|
||
|
|
vector a1 : 7.260500000 0.000000000 0.000000000
|
||
|
|
vector a2 : 0.000000000 7.260500000 0.000000000
|
||
|
|
vector a3 : 0.000000000 0.000000000 7.260500000
|
||
|
|
|
||
|
|
Stored column-wise as a matrix :
|
||
|
|
7.260500000 0.000000000 0.000000000
|
||
|
|
0.000000000 7.260500000 0.000000000
|
||
|
|
0.000000000 0.000000000 7.260500000
|
||
|
|
|
||
|
|
Inverse of matrix :
|
||
|
|
0.1377315612 0.000000000 0.000000000
|
||
|
|
0.000000000 0.1377315612 0.000000000
|
||
|
|
0.000000000 0.000000000 0.1377315612
|
||
|
|
|
||
|
|
Unit cell volume : 382.7362428
|
||
|
|
|
||
|
|
|
||
|
|
+----------------------------------+
|
||
|
|
| Reciprocal-space lattice vectors |
|
||
|
|
+----------------------------------+
|
||
|
|
|
||
|
|
vector b1 : 0.8653929216 0.000000000 0.000000000
|
||
|
|
vector b2 : 0.000000000 0.8653929216 0.000000000
|
||
|
|
vector b3 : 0.000000000 0.000000000 0.8653929216
|
||
|
|
|
||
|
|
Stored column-wise as a matrix :
|
||
|
|
0.8653929216 0.000000000 0.000000000
|
||
|
|
0.000000000 0.8653929216 0.000000000
|
||
|
|
0.000000000 0.000000000 0.8653929216
|
||
|
|
|
||
|
|
Inverse of matrix :
|
||
|
|
1.155544464 0.000000000 0.000000000
|
||
|
|
0.000000000 1.155544464 0.000000000
|
||
|
|
0.000000000 0.000000000 1.155544464
|
||
|
|
|
||
|
|
Brillouin zone volume : 0.6480970070
|