Dear Elk developers
I am very interested in the ELK code and the paper named "Possible role of grain-boundary and dislocation structure for the magnetic-flux trapping behavior of niobium: A first-principles study", and I want to learn the method to calculate the the magnetic-flux trapping by ELK code. However, I have few questions about this method and I would be very appreciated if someone could help me with that.
First, is there some physical theory that support the method for calculating the remnant magnetic moment and magnetic-flux trapping using ELK? I have this question because I can not find any information from Google talking about remnant magnetic moment/magnetic-flux trapping and ELK/firstprinciple method beyond this paper.
Second, from my understanding and also the question from the author of the paper in the ELK forum (https://sourceforge.net/p/elk/discussion/897820/thread/0363be27/), Garg calculated the remnant magnetic moment by imposing a magnetic field and gradually reduce it by seting reducebf. Is there some difference from the normal method to calculate the magnetic moment in magnetic materials? In the method to calculate the magnetic moment, we usually impose a small bfieldc 0.0 0.0 0.01, or impose a magnetic field and gradually reduce it.
Finally, is there some special paramater I should set for calculating the remnant magnetic moment? I used similar input as what Garg have attached in the ELK forum in 2017, while I can not reproduce the results. In the attached file, you could also find my input file. Thank you very much for your reply!
Dear Elk developers
I am very interested in the ELK code and the paper named "Possible role of grain-boundary and dislocation structure for the magnetic-flux trapping behavior of niobium: A first-principles study", and I want to learn the method to calculate the the magnetic-flux trapping by ELK code. However, I have few questions about this method and I would be very appreciated if someone could help me with that.
First, is there some physical theory that support the method for calculating the remnant magnetic moment and magnetic-flux trapping using ELK? I have this question because I can not find any information from Google talking about remnant magnetic moment/magnetic-flux trapping and ELK/firstprinciple method beyond this paper.
Second, from my understanding and also the question from the author of the paper in the ELK forum (https://sourceforge.net/p/elk/discussion/897820/thread/0363be27/), Garg calculated the remnant magnetic moment by imposing a magnetic field and gradually reduce it by seting reducebf. Is there some difference from the normal method to calculate the magnetic moment in magnetic materials? In the method to calculate the magnetic moment, we usually impose a small bfieldc 0.0 0.0 0.01, or impose a magnetic field and gradually reduce it.
Finally, is there some special paramater I should set for calculating the remnant magnetic moment? I used similar input as what Garg have attached in the ELK forum in 2017, while I can not reproduce the results. In the attached file, you could also find my input file. Thank you very much for your reply!
Dear Yajun,
I'm afraid I can't be of much help here. You may have to contact the authors of the article and ask for advice or help with input files.
(We implemented a source-free version of B_xc described here which may be relevant for magnetic flux trapping.)
Regards,
Kay.