[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

Bin Shao binshao1118 at gmail.com
Thu Jan 21 09:28:04 CET 2016


Dear all,

I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the
results with different sequence of doing +U and SOC were different, i.e.,
if you first do +U calculation and then +SOC, the result is different from
that of first doing SOC and then +U. Shouldn't that be the same? What is
the right way to do GGA+U+SOC calculation?

Best,

Bin Shao
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