[Wien] Calculation spin-orbit coupling with two different approach gives different results

Santu Baidya santubaidya2009 at gmail.com
Mon Nov 23 12:10:52 CET 2015


Dear Prof. Blaha and wien2k users,

     I use wien2k version WIEN2k_14.1. Recently I did spin-orbit coupling
calculation under GGA+U+SOC approximation with two different approaches-
one starting from collinear ground state and another starting from scratch
(random wavefunction). Two approaches give me completely different results
-metal and insulator.

Please tell me which approach should I accept as solution.

I look forward to get reply.

Thanking you,

Santu Baidya
University of Duisburg-Essen
Duisburg
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