[Pw_forum] Volume in a supercell

[Stefano de Gironcoli]

Dear Dimpy Sharma,

  I'm not sure I understand your question.
 As far as the coed is concerned any supercell is just an ordinary  cell.
  you need to define the bravais  lattice, the cell dimensions 
(celldm(1:6) or a,b,c,cosab,cosbc,cosac) OR give directly the bravais 
lattic vectors (ibrav=0 and cell_parameters card) and then to specify 
the atomic positions in the cell (that is all the atoms in the supercell).
 There is nothing like a create_a_supercell input feature in quantum 
espresso... it up to you.

 stefano de Gironcoli - SISSA and DEMOCRITOS

Dimpy Sharma wrote
> Hi Quantum espresso user,
>
>
> I would like to know how do we fix the cell parameters for a supercell 
> while running any calculation with quantum espresso as from the manual 
> it has been mentioned about lattice vector which is not making it clear ?
>
> How shall we relate the lattice parameter with the volume added in 
> order to avoid any overlapping?
>
> Thanks
>
> Dimpy
>
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