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Spin-Orbit in 27Co using pspso 2/part 2


Chronological Thread 
  • From: hongki@physics.utexas.edu
  • To: forum@abinit.org
  • Subject: Spin-Orbit in 27Co using pspso 2/part 2
  • Date: Fri, 30 May 2003 09:47:51 -0500

(message was truncated..)
Any help or comment would be greatly appreciated.
Thank you and have a good day.
Hongki Min
------------------------------------------------------------------------------
*code (normal part)... nspinor 2 pspso 2 intxc 1 ixc 2 occopt 7...
*Result (Hartree)
kpt#  1, nband= 20, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000 (reduced
coord)
-0.25059  -0.25059  -0.15391  -0.15391  -0.15391  -0.15391  -0.15108  
-0.15108
-0.15028  -0.15028  -0.15028  -0.15028  -0.04471  -0.04471  -0.04124  
-0.04124
-0.04124  -0.04124  -0.01043  -0.01043
(I rearranged the above data set and picked up 3d part)
4s -0.25059  -0.25059  
3d  -0.15391  -0.15391  -0.15391  -0.15391  
    -0.15108  -0.15108  -0.15028  -0.15028  -0.15028  -0.15028  
4p  -0.04471  -0.04471  
    -0.04124  -0.04124  -0.04124  -0.04124  
5s  -0.01043  -0.01043
------------------------------------------------------------------------------
Sorry for the separate message.




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