mirror of
https://github.com/triqs/dft_tools
synced 2024-08-10 06:18:29 +02:00
9258054057
The example allows one to get an idea of how to define projectors in case of a complex system with several atoms per unit cell.
29 lines
1.4 KiB
Plaintext
29 lines
1.4 KiB
Plaintext
LuNiO3, exp. low-T
|
|
1.0
|
|
5.1234998703 0.0000000000 0.0000000000
|
|
0.0000000000 5.5089001656 0.0000000000
|
|
-0.0166880521 0.0000000000 7.3551808822
|
|
Lu Ni O
|
|
4 4 12
|
|
Direct
|
|
0.977199972 0.077000000 0.252999991
|
|
0.022800028 0.922999978 0.746999979
|
|
0.522800028 0.577000022 0.247000009
|
|
0.477199972 0.423000008 0.753000021
|
|
0.500000000 0.000000000 0.000000000
|
|
0.000000000 0.500000000 0.500000000
|
|
0.500000000 0.000000000 0.500000000
|
|
0.000000000 0.500000000 0.000000000
|
|
0.110100001 0.462700009 0.244100004
|
|
0.889899969 0.537299991 0.755900025
|
|
0.389899999 0.962700009 0.255899996
|
|
0.610100031 0.037299991 0.744099975
|
|
0.693300009 0.313699991 0.053900000
|
|
0.306699991 0.686300039 0.946099997
|
|
0.806699991 0.813699961 0.446099997
|
|
0.193300009 0.186300009 0.553900003
|
|
0.185100004 0.201600000 0.943799973
|
|
0.814899981 0.798399985 0.056200027
|
|
0.314899981 0.701600015 0.556200027
|
|
0.685100019 0.298399985 0.443799973
|