[Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg
giannozz at democritos.it
Sat Jan 19 15:07:30 CET 2013
On Jan 19, 2013, at 13:44 , Антон Литвиненко 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
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
'diagonalization="cg"', as explained in the documentation, setting
4 or so.
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
More information about the users