[Pw_forum] The difference between vc-relax and relax .

[Javier Antonio Montoya]

Dear Qjwang

On Fri, Aug 22, 2008 at 10:12 AM, wangqj1 <wangqj1 at 126.com> wrote:

>
>
>  Dear all
>      Could someone tell me the difference between vc-relax and relax ?
> What are the functions of them . In what conditions to use them ?
>
>

PLEASE READ THE DOCUMENTATION, it is in
espresso-whateverversion/Doc/INPUT_PW

Both can relax the ionic positions until each and every ion feel zero forces
(Actually is not zero but a minimum force that you define inside &control)

"vc" in vc-relax stands for variable cell, which means that the cell is also
relaxed towards a target pressure (read &cell in the documentation)


>      Thank you very much for your help and your comments!
>

You a re welcome .


>
> With kind regards
>
> qjwang
>

That is not enough please always provide your affiliation.


Sincerely,
Javier.
-- 

Javier A. Montoya
Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Rd. NW
Washington, DC 20015
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080822/b378f631/attachment.htm