[Pw_forum] relax not converge

[Ngoc Linh Nguyen]

Q.J.Wang wrote:
> 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 ?
The problem has been considered many times and also become "Frequently 
Asked Questions"
> Hwo to solve this problem ?
See in previous archives of Pw_forum or in
http://www.quantum-espresso.org/user_guide/node78.html#SECTION00096020000000000000

Good luck,

Linh
> Any advice will be appreciated .
> --
> Best regards
>  
> Q.J.Wang
>  
> XiangTan University
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------
"The physics is theoretical but the fun is real"