[Pw_forum] thin film construction

[xirainbow]

Dear dev sharma：
The following is a example about monolayer graphene with a vacuum about 10
Angstrom.
You can find that there is a large distance between neighboring layer with
Xcrystden, which is the vacuum.
For more information about this graphene example, you can visit
http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html

"*&CONTROL
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** calculation = 'scf' ,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** restart_mode = 'from_scratch'
,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** outdir =
'/root/tmp' ,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** pseudo_dir =
'/home/raman/espresso-4.0.4/pseudo' ,*
 /
 *&SYSTEM
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ibrav =
4,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(1) = 4.608737,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(3) = 4.536666,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** nat
= 2,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ntyp =
1,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ecutwfc = 60.D0
,
 **/
 **&ELECTRONS
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** conv_thr = 1.D-8 ,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** mixing_beta = 0.3D0 ,
 **/
ATOMIC_SPECIES
 ** ** ** C ** ** 12.00000 ** C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
 ** ** ** C ** ** ** ** ** 0.000000000 ** ** ** 0.000000000 ** ** **
0.000000000 ** ** ** 1 ** 1 ** 1
 ** ** ** C ** ** ** ** ** 0.333330000 ** ** -0.333330000 ** ** **
0.000000000 ** ** ** 1 ** 1 ** 1
K_POINTS automatic
 ** 22 22 1 ** ** 0 0 0*"*




*

On Thu, Sep 17, 2009 at 5:45 PM, dev sharma <decboy9 at gmail.com> wrote:

> Dear Sir,
>  Like i want to make films of ZnO, then should i make a 2*2*2 supercell of
> ZnO and put vacuum in between two layers ???  It means we are using two mono
> layers seprated by vacuum ??? and Sir, how we will put vaccum between two
> layers means which inputs to study    ? Sir ZnO is ibrav=4, and if i will
> put vacuum between supercell will the ibrav=4 not change ???   Is there any
> example/material to study related or any such problem in forum ??
> Thanks ,
> With regards,
> Dev Sharma,
> Univeristy of Delhi
>
>

____________________________________
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/20090918/9b8bd29d/attachment.htm