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

Joey Davis joeydavismail at yahoo.com
Thu Jul 27 10:12:39 CEST 2006


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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