Subject: Problem with Gaussian PBC calc

From: "Noel O'Boyle" <noel.oboyle2(at)mail.dcu.ie>
Date: Mon, 17 Nov 2003 15:03:07 +0000

Hello all,

I am trying to model a transition metal oxide using Gaussian03's periodic
boundary condition (PBC) system. However, the job terminates soon after
the route system as follows:

 CountK=T Total number of k points:       0
 CountK=T Total number of k points:   14196
 NPDir=3 NMtPBC= 14173 NCelOv= 12617 NCel=   14173 NClECP= 12617 NCelD=
 12617
         NCelK=  14173 NCelE2= 14173 NClLst=  6308 CellRange=   100.0.
 One-electron integrals computed using PRISM.
 ConvLn allocation failure:  iend,mxcore=  14380394   5026912
 Error termination via Lnk1e in C:\Gaussian\l302.exe at Mon Nov 17 14:39:26
2003.

I have tried increasing the number of rwf files:
 %rwf=a.rwf,2GB,b.rwf,2GB,c.rwf,2GB,d.rwf,2GB,e.rwf,2GB,
 f.rwf,2GB,g.rwf,2GB,h.rwf,2GB,i.rwf,2GB
but that doesn't seem to be the problem as only the first rwf file is full
when the calculation terminates.

%mem=900MB and MAXDISK is 50000MB (and there's 90GB free on the harddrive).

The basis set size is:
    80 basis functions,206 primitive gaussians,84 cartesian basis functions
    28 alpha electrons       28 beta electrons

Anyone any ideas??

Noel O'Boyle