[Pw_forum] relax not converge

[Q.J.Wang]

Dear all
     When I optimized the structure of two Mn atoms doped 2*2*2 supercell, the scf not converge at the eighth cycle and it stops after 100 iterations. So I want to know the reson of this problem, is it the structural distortion ? Hwo to solve this problem ?
Any advice will be appreciated .
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Best regards
 
Q.J.Wang
 
XiangTan University 
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