Dear Ibrahim
1. in order to calculate the elastic constants you need to start
from the equilibrium geometry (fully relaxed, both with respect to
internal degrees of freedom and w.r.t the cell shape) and apply a
deformation of the cell (say +/- 0.5 or 1.0 %,... you should check
that yo
?Dear all,
Please, i need some clarification on the following? issues on how to calculate
elastic constants,
1. When performing the calculation, is it correct to set 'calculation=scf' or
'relax'? For either of the two cases, can? anybody in the house give me an
explanation on it.
2. since we ne
