how to choose the direction of the transferred momenta?
Posted: Fri Apr 09, 2021 7:48 am
Dear developers,
When I calculate the eels using tddft, we know that the transferred momenta can be choosen by "QpntsRXd" parameter. But the chosen momenta are as follows,
But if I want the momenta just along the b2 direction, such as 0.000000 0.000000 0.000000 ; 0.000000 -0.033333 0.000000; 0.000000 -0.066667 0.000000 ;0.000000 -0.100000 0.000000.....
What can I do to achieve that?
Looking forward to your reply.
When I calculate the eels using tddft, we know that the transferred momenta can be choosen by "QpntsRXd" parameter. But the chosen momenta are as follows,
Code: Select all
K/Q-points units:
rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
Q [ 1]: 0.000000 0.000000 0.000000 [rlu]
Q [ 2]: -0.018868 -0.033333 0.000000 [rlu]
Q [ 3]: 0.000000 -0.033333 0.000000 [rlu]
Q [ 4]: -0.018868 0.000000 0.000000 [rlu]
Q [ 5]: -0.018868 -0.066667 0.000000 [rlu]
Q [ 6]: 0.000000 -0.066667 0.000000 [rlu]
Q [ 7]: -0.018868 -0.100000 0.000000 [rlu]
Q [ 8]: 0.000000 -0.100000 0.000000 [rlu]
Q [ 9]: -0.018868 -0.133333 0.000000 [rlu]
Q [ 10]: 0.000000 -0.133333 0.000000 [rlu]
Q [ 11]: -0.018868 -0.166667 0.000000 [rlu]
Q [ 12]: 0.000000 -0.166667 0.000000 [rlu]
Q [ 13]: -0.018868 -0.200000 0.000000 [rlu]
Q [ 14]: 0.000000 -0.200000 0.000000 [rlu]
Q [ 15]: -0.018868 -0.233333 0.000000 [rlu]
Q [ 16]: 0.000000 -0.233333 0.000000 [rlu]
Q [ 17]: -0.018868 -0.266667 0.000000 [rlu]
Q [ 18]: 0.000000 -0.266667 0.000000 [rlu]
.......What can I do to achieve that?
Looking forward to your reply.