[Wien] Optimize and Geometry minimization
yxl at email.jlu.edu.cn
yxl at email.jlu.edu.cn
Fri Dec 30 14:36:04 CET 2005
Dear Peter,
Thank you for your reply,Now I understand that i must use "force"-convergence in "mini".
But I don't understand that "I cannot use -orb nor -so when i want correct force".
After i have finished the following ,
min -j "runsp_lapw -fc 2.0 -i 40",
then I do runsp_lapw -orb -so -cc 0.001 -i 40 .
In case.scf file I found that the forces are too large .Is it normal?
Would you please explain it in detail ?Thank you in advance!
hongxia
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