[QE-users] Software and Tutorials Input for Surface Calculation

[Oleksandr Motornyi]

Hi Rajesh,


You might want to look into the gener_3d_slab 
(https://github.com/dalcorso/thermo_pw/blob/master/tools/gener_3d_slab.f90) 
tool of thermo_pw (https://github.com/dalcorso/thermo_pw) module for QE 
- it allows you to give on input set of Miller indices and the bulk from 
which you want to cleave the surface and it will generate you the 
corresponding input for the slab directly in pw input format.


On 12/08/2019 08:12, Rajesh Raju wr ote:
>
> Hi,
>
>
> Is there any software preferably unpaid  which will cleave the 
> different surfaces from the bulk automatically. As far as I know, we 
> have to manual rotation and do mathematical manipulation if we use VESTA.
>
>
> If I am wrong please correct me.
>
>
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-- 
Oleksandr Motornyi
PhD candidate

Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)

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