Difference between MOMENTM_TD.OUT and MOMENTMT_TD.OUT

 

zhaobo zhou - 6 days ago

Dear Elk users

I test the example of Ni-laser-pulse and I find that the initial magnetic moment (t=0) in MOMENTM_TD.OUT is 0.6957450206 while it in MOMENTMT_TD.OUT is -0.7149870147. However, there is only one Ni atom in primitive cell, so in my opinion, they should be equal. I have no idea why it has such big difference.

Best regards
Zhaobo

 

• • 
    

J. K. Dewhurst - 1 day ago

Hi Zhaobo,

MOMENTMT_TD.OUT is the muffin-tin moment while MOMENTM_TD.OUT is the magnitude of the total moment. The difference is the moment in the interstitial region.

Regards,
Kay.

 

https://sourceforge.net/p/elk/discussion/897820/thread/62c26b9e39/