[Wien] when optimization, in eplot.ps, why many dots deviate the line heavily?

[Joey Davis]

Stefaan wrote:

 When using spin-orbit, you need to test convergence with respect to   Emax also (bottom of case.in1). If you did not do that, then repeat   your LDA+so for Emax=2.5, 3.0, 3.5, ... and see if it improves.  Stefaan   > Dear all: >  I use GGA LDA GGA+so LDA+so ("so" is spin orbit coupling) to do    > volume optimization. >  After optimization, I check the results from the eplot.ps. The    > results of  GGA LDA >  and GGA+so are normal, and all the dots are on the line. But the    > result of LDA+so >  is very bad, many dots deviate the line heavily. Then I use    > different running orders >  in optimize.job, >  run_lapw -ec 0.0001 -so >  run_lapw -ec 0.00001 -cc 0.0001 -so -i 60 >  run_lapw -ec 0.00001 -cc 0.00001 -so -i 60 >  and the results have not any change. > >  Dose anyone can give me some advice on how to solve this problem > >  My wien version is WIEN2k_06.3. > > >  thanks in advance and best wishes > >     Joey Davis > > > > > --------------------------------- >
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