[Pw_forum] slab with fixed bulk atoms??

[Guido Roma]

Hello,

yes you can, you only have to put the three layers you want to keep
fixed at the end and specify
iforce(i=1=3)=0 (see INPUT_PW for details).

Guido

> 
> e.g. from example 3 Al(001) slab:
>  &end
>    0.5000000      0.5000000     -2.121320  1
>    0.0000000      0.0000000     -1.414213  1
>    0.5000000      0.5000000     -0.707107  1
>    0.0000000      0.0000000       0.000000  1
>    0.5000000      0.5000000       0.707107  1
>    0.0000000      0.0000000       1.414213  1
>    0.5000000      0.5000000       2.121320  1
> 'Al' 1 1 1.0
> 
> Is it possible to keep layer 3, 4 and 5 fixed?
> 

-- 
Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130 
Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085