hello dear all,
i have a problem with my memory space. The gradient can't be calculate
for the geometry optimization, cause i hadn't enough free space, so i
put in my input "disk nofit nobasis" to SCF direct calculation and
"maxmemoryusage 130000" but the calculation fall through.
The cartesian basis functions that participate in this irrep (total
number = 2291), there is 160 atoms.

my input looks like this :

    restart t21.newsodalite-cis-CuI_optgeo
    DISK nofit nobasis
    occupations keeporbitals=1000
    maxmemoryusage 130000

    geometry
      iterations 100
      optim all
    end

    scf
      iterations 500
    end

    xc
      GGA PBE
    end

Maybe someone have a good idea to minimize the size of my calcul, .... I
hope so.....

Thanks for help dear list,
Nicolas Jardillier.
Received on 2003-11-21 12:25:17