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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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