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[meisam aghtar]

Dear all
 
 I want to relax a system containing hydrogenated nanotube. The BFGS method was used
But after some cycles it didn’t converge anymore. I changed some parameters such as Kpoint,con-thr , mixing method , mixing-beta ,ecutrho, etc but it didn’t work. What should I do?
 
Thank you.
 
M.aghtar 
Msc student, physics department of Kashan university  


      
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