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Spin-Orbit in 27Co using pspso 2


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  • From: hongki@physics.utexas.edu
  • To: forum@abinit.org
  • Subject: Spin-Orbit in 27Co using pspso 2
  • Date: Fri, 30 May 2003 09:38:11 -0500

Hello everyone,

I tried to calculate spin-orbit coupling of 27Co using the sample code of
Test_v2/t84
for 73Ta but it seems to me the result does not agree with the other data.
(Almost exactly factor 2 for d orbital.)
I slightly changed the t84 code for Co and used HGH pseudo potential of Co.
Also for spin-orbit coupling, nspinor 2, pspso 2 options were used.
Here is a brief result.

(Hartree)
ABINIT                                *NIST data
3d        -0.15391                        3d        -0.316173
       -0.15108                                -0.309066
4s         -0.25348                        4s         -0.208137
(*physics.nist.gov/PhysRefData/DFTdata/Tables/27Co.html , RLDA approx.)

I included the detailed data set and the code that I used.
I guess taht some options are not good for Co or I misinterpreted the result


  • Spin-Orbit in 27Co using pspso 2, hongki, 05/30/2003

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