Dear all
I did geometry optimization with vc-relax in a supercell. When I increase
the concentration of doped atoms ,the value of total force ascend instead of
declining.Before I did not increase the concentration of doped atoms ,It
converges well .Anyone who encounter the same problem as me ?
The second problem is when I increase the relative distance of the two
doped atoms in the supercell and did geometry optimization with vc-relax,and
the error turn up as like : from c_bands : error # 1
too many bands are not converged
So I am puzzled why before I increase relative position of two doped atoms the
vc-relax converged and the latter turns up error in the same parameter .
Any advice will be appreciated .
--
Best regards
Q.J.Wang
XiangTan University
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