[Pw_forum] force

[xirainbow]

Dear ali kazempour:


>        entering subroutine stress ...
>
>           total   stress  (Ry/bohr**3)                   (kbar)     P=
> -90.60
>   -0.00062585   0.00000003   0.00000000        -92.07      0.00      0.00
>    0.00000003  -0.00062585   0.00000000          0.00    -92.07      0.00
>    0.00000000   0.00000000  -0.00059589          0.00      0.00    -87.66

I notice that the  stress is "*P=  -90.60*". I think this value indicates
that your structure do not find equilibrium.
What is the value of "*press_conv_thr*" when you use vc-relax to optimize
the lattice constant?
What is the value of "*K_POINTS*" for your different calculations?
I think you need to give input and output files for your calculations.


____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090820/16abcf77/attachment-0001.htm