On Sep 7, 2011, at 15:16 , GAO Zhe wrote: > Oh, my mistake, I forgot that bohr is used in QE. So, if you wanna > keep > CELL_PARAMETERS, you have to set celldm(1) = 1.889725989.
while this is possible and legitimate, I do not think it is a wise move to fill "celldm(1)" (or "a") with strange numbers instead of the lattice parameter P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
