On Jan 19, 2013, at 13:44 , ????? ?????????? wrote: > But than I tried to re-run older calculation with dithioamide of > 1,3-benzenedicarboxylic acid (80 atoms in unit cell) which > successufully had run on 4.3.2 version, and got the following:
are you sure you are re-running exactly the same calculation in the same conditions? Memory usage hasn't increased recently AFAIK. > Error in routine cegterg (5014): > cannot allocate spsi there is not enough memory to run the calculation > When I reduce k-point grid to gamma point only, the calculation > runs successfully. of course: with gamma only you need to store just half of the coefficients of plane waves. You may further reduce the memory by setting "diago_david_ndim=2", or 'diagonalization="cg"', as explained in the documentation, setting "mixing_ndim" to 4 or so. 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
