On Thu, 2012-07-12 at 15:54 +0000, Zhihui Zhu wrote: > Can anyone please explain what the cell-factor variable represent?
it represent a not-so-smart solution to a purely technical problem. the code computes interpolation tables in reciprocal space at the beginning of the calculation. During a variable-cell optimization, if the cell contracts in real space, it expands in reciprocal space. Interpolation tables extend up to cell_factor*q_max, where q_max is what is needed at the beginning of the calculation. It does not affect in any way the results. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
