Problem with SP Gd calculations

Elk Users
Andrei
2010-12-14
2013-07-09
  • Andrei

    Andrei - 2010-12-14

    Hi,
    I was failed with magnetic Gd calculations. Even applying  high field (about 1.0) I obtain very low magnetic moments (10^-2). Simultaneously, Eu calculations provide reasonable moments. Does anybody know what is wrong ?
    Andrei. 

     
  • Andrei

    Andrei - 2010-12-14

    P.S. 4f states of Gd are treated as semicore. Switching spincore to .true. does not significantly modify moment value.  

     
  • John Kay Dewhurst

    Sorry for the the delay. Could you post the elk.in file?

    Regards,
    Kay.

     
  • Andrei

    Andrei - 2011-01-10

    Hi, I just modified input file presented in examples for Eu. It is presented below. The problem is that I could obtain reasonable magnetic moment only treating 4f states of Gd to be itinerant  ones.  If I modify Gd.in file and treat gadolinium 4f electrons to be semicore I obtain extremely small magnetic moment. Is there any way to solve this problem ?

    tasks
      0

    spinpol
    .true.

    spinorb
    .true.

    spincore
    .true.

    bfieldc
      0.0  0.0  0.01

    nempty
      20

    avec
      1.0  1.0 -1.0
      1.0 -1.0  1.0
    -1.0  1.0  1.0

    scale
      4.30385

    sppath
      '../../species/'

    atoms
      1                                   : nspecies
      'Gd.in'                             : spfname
      1                                   : natoms
      0.0  0.0  0.0    0.0  0.0  0.0      : atposl, bfcmt

    ngridk
      8  8  8

     
  • John Kay Dewhurst

    Hi!

    I ran you input file with the default Gd.in (from version 1.2.15) and got a moment of 7.44. This seems correct.

    If you put the 4f states in the core then they will all be occupied so there will be no net spin moment from them.

    Cheers,
    Kay.

     
  • James Glasbrenner

    It seems like this thread answers my question, but I thought I'd check. I'm learning to use ELK and was trying to see if I could perform an opencore calculation for Gd, where the 4f electrons are placed in the core. In other codes I've been able to either specify the core's orbital occupation and select a spin-polarized configuration for the 4f levels or manually input the magnetic moment of the core. I'm currently using version 1.4.22. Thanks!

     

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