[Pw_forum] thin film construction

[dev sharma]

Dear SIr,

is XCRYSDEN have any option like we can cut 100 or 110 plane  and add vaccum
to it to build a slab-vacuum system ???
Dev Sharma,
University of Delhi

On Fri, Sep 18, 2009 at 7:56 AM, xirainbow <nkxirainbow at gmail.com> wrote:

> 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
>
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>
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