[Wien] problem of structure optimization by minimizing the forces

[Bing Zhou]

Dear All,

After I got the optimized crystal structure by minimizing the forces at
the nuclei using WIEN2k, the peer reviewer made such a comment as:

"hopefully you did not change positions until the forces reach a minimum
(because forces could also be negative!!!). You minimized the magnitude
of the forces!"

So anything I did is wrong? if yes, how can I remedy it?

Any rely is highly appreciated!



Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395