[Pw_forum] fix the position of a particular atom

[xirainbow]

Dear Lin:
You can write the input file as:
"ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000    0  0  0
    C      0.333330000   -0.333330000    0.000000000    1  1  1"
The last three parameters "0 0 0"  and "1 1 1" is used to fix atom.
You can find detailed information in the espresso/Doc/INPUT_PW.html
file.(searching for "if_pos").
Furthermore, you can fulfill complicated constrain during
relaxation(constraints_HOWTO.pdf for detail).


On Fri, Jan 8, 2010 at 5:55 PM, Nay Lin <naylin.nll at gmail.com> wrote:

> Dear PWscf users and developer,
>
> I am computing the diffusion barrier in simple metal system.
> Can I fix the position of a (set of) particular atom during relaxation?
> which keyword are related to such input?
>
> Thanks
>
> regards
> Nay Lin
>
>
-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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