ksmiley

For vecql other than 0 0 0, Elk doesn't seem to produce EPSM_TDDFT_11.out. What is the reason for this? Does it mean that LFE is not taken into account for other q? Thanks.

Hi Jerry, You can try to increase gmaxvr or decrease rgkmax. There has to be a balance between those two settings. That's what I've gathered from going through the forum posts upon encountering a similar problem myself. Cheers, Ellaine From: discussion@elk.p.re.sourceforge.net discussion@elk.p.re.sourceforge.net on behalf of Jerry Li jerryxinjie@users.sourceforge.net Sent: 21 March 2023 23:56 To: [elk:discussion] 897820@discussion.elk.p.re.sourceforge.net Subject: [elk:discussion] Warning(occupy):...

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

I realize I posted this on the developer forum. Sorry. I will repost this on the Users forum.

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

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 1 8 as the slab is now rotated? I'd appreciate your help. Regards, Ellaine

Thanks again, Kay. Regards, Ellaine

Hi Kay, I did as you suggested and the calculation completed. Thanks so much for your help. Just one more question, why didn't Elk output CHI0_T.OUT and CHI_T.OUT for this system (unlike for the Ni example)? Regards, Ellaine