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 > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >