I am doing a TDDFT-laser-pulse evolution for a magnetic system. Only a global magnetic field was applied, i.e., bfieldc
0.0 0.0 0.05
Two Cr atroms involved in the system should be ferromagnetic ordering, or so I thought. However, the initial magnetic moments are 3 and -3 in MOMENTM_TD.OUT. Can anyone can know what am I doing wrong?
Actually. I am confused about how large a global magnetic field is needed? Or, I could set a large field at the atoms, and set a small reducebf?
Thank you very much!
Kind regards,
Yilv
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Dear Yilv,
I would strongly recommend to first examine the ground state carefully before starting any time propagation of the system.
If the system is ferromagnetically ordered, it should be sufficient to set a small bfieldc value. How ever, I would prefer to set some small local bfields within each muffin-tin, by specifying "atoms" appropriately.
When you have problems to find a FM ground state you coould try to converge first within a fixed spin moment calculation to some reasonable chosen FM state and afterwards lift the constraint and re-converge the system with reducebf.
Hope this was helpful.
Best regards,
Mike
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear all,
I am doing a TDDFT-laser-pulse evolution for a magnetic system. Only a global magnetic field was applied, i.e., bfieldc
0.0 0.0 0.05
Two Cr atroms involved in the system should be ferromagnetic ordering, or so I thought. However, the initial magnetic moments are 3 and -3 in MOMENTM_TD.OUT. Can anyone can know what am I doing wrong?
Actually. I am confused about how large a global magnetic field is needed? Or, I could set a large field at the atoms, and set a small reducebf?
Thank you very much!
Kind regards,
Yilv
Dear Yilv,
I would strongly recommend to first examine the ground state carefully before starting any time propagation of the system.
If the system is ferromagnetically ordered, it should be sufficient to set a small bfieldc value. How ever, I would prefer to set some small local bfields within each muffin-tin, by specifying "atoms" appropriately.
When you have problems to find a FM ground state you coould try to converge first within a fixed spin moment calculation to some reasonable chosen FM state and afterwards lift the constraint and re-converge the system with reducebf.
Hope this was helpful.
Best regards,
Mike
Thanks Mike. I will give it a try and examine the ground state carefully.
Cheers!
Yilv