I am hoping to do a collinear calculation for task 330 (TDDFT spin-spin response) but the spins of my system are along x. I therefore need to do a rotation of the crystal so that the spins point along z.
In this case, am I correct in thinking that I can use rotavec then set bfcmt as 0.01, 0.0 , 0.0 and -0.01, 0.0 , 0.0 (my system is AFM). I'm thinking I should also change ngridk from the original 8 8 1 to 1 8 8 as the slab is now rotated?
I'd appreciate your help.
Regards,
Ellaine
Last edit: ksmiley 2023-02-16
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Hi,
I am hoping to do a collinear calculation for task 330 (TDDFT spin-spin response) but the spins of my system are along x. I therefore need to do a rotation of the crystal so that the spins point along z.
In this case, am I correct in thinking that I can use rotavec then set bfcmt as 0.01, 0.0 , 0.0 and -0.01, 0.0 , 0.0 (my system is AFM). I'm thinking I should also change ngridk from the original 8 8 1 to 1 8 8 as the slab is now rotated?
I'd appreciate your help.
Regards,
Ellaine
Last edit: ksmiley 2023-02-16
I realize I posted this on the developer forum. Sorry. I will repost this on the Users forum.