Dear Prof . Blaha and all:
I have a LDA+U+SOC calculation with wien2k_13.1, I have two different methods
by using LDA+U+SOC:
the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec 0.1
-cc 0.0001 -NI, the task can run successfully.
However, When I used the command step
Generally, it is advised to run SCF without SOC first. Also, I have seen
some ghost states appear in SOC calculations with additional LO where you
don't need them.
I hope this helps
Oleg
On Jul 2, 2014 9:12 AM, liumin liumin3683...@163.com wrote:
Dear Prof . Blaha and all:
I have a
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