# [molpro-user] Error when using > 9 lattice charges

Aaron Virshup aaron at spawn.scs.uiuc.edu
Tue Sep 13 17:40:05 BST 2005

```Hello Molpro users,

I am encountering a strange error when I try to use 10 or more lattice
charges in a calculation. If I store the geometries and charges for the
lattice charges in vectors (see example below), then molpro quits with
the error "Parser: vector out of boundary (5)".

However, if I store the geometries and charges in scalar variables, or
use less than 10 lattice charges, the calculation seems to work fine.
I've checked this in both 2002.6 and 2002.9, and get the same behavior
each time.

For example, this calculation fails:

------------
lat1=[1.0,2.0,3.0,0.05]
lat2=[-1.0,-2.0,-3.0,-0.01]
lat3=[2.21,3.1,4.4,0.05]
lat4=[1.3,4.4,3.2,0.0]
lat5=[3.1,-10.3,20.2,0.01]
lat6=[41.2,1.0,0.0,0.0]
lat7=[3.1,1.0,2.2,-0.4]
lat8=[-3.1,-2.1,2.1,-0.003]
lat9=[10.1,12.1,-4.0,0.00001]
lat10=[12.1,-10.0,0.2,0.001]

int
lat,lat1(1),lat1(2),lat1(3),lat1(4)
lat,lat2(1),lat2(2),lat2(3),lat2(4)
lat,lat3(1),lat3(2),lat3(3),lat3(4)
lat,lat4(1),lat4(2),lat4(3),lat4(4)
lat,lat5(1),lat5(2),lat5(3),lat5(4)
lat,lat6(1),lat6(2),lat6(3),lat6(4)
lat,lat7(1),lat7(2),lat7(3),lat7(4)
lat,lat8(1),lat8(2),lat8(3),lat8(4)
lat,lat9(1),lat9(2),lat9(3),lat9(4)
lat,lat10(1),lat10(2),lat10(3),lat10(4)
-----------

The end of the output looks like:

------------------
[...]
SETTING LAT9(1:4)      =        10.10000000    12.10000000
-4.00000000    0.00001000
SETTING LAT10(1:4)     =        12.10000000   -10.00000000
0.20000000    0.00100000

Variable memory set to   40000000 words,  buffer space   230000 words

Using spherical harmonics

Parser: vector out of boundary (5)
---------------------------

If the number of lattice charges is less than 10, however, the
calculation is successful and proceeds normally.

The following calculation with 10 lattice charges is also successful.
The only difference between this calculation and the one above is that I
have substituted variables for the vectors:

----------
a=1.0; b=2.0; c=3.0; d=0.05
e=-1.0; f=-2.0; g=-3.0; h=-.010
i=2.21; j=3.1; k=4.4; l=0.05
m=1.3; n=4.4; o=3.2; p=0.0
q=3.1; r=-10.3 ; s=20.2; t=0.01
u=41.2; v=1.0; w=0.0; x=0.0
y=3.1; z=1.0; aa=2.2; bb=-0.4
cc=-3.1; dd=-2.1; ee=2.1; ff=-0.003
gg=10.1; hh=12.1; ii=-4.0; jj=0.00001
kk=12.1; llll=-10.0; mm=0.2; nn=0.001

int
lat,a,b,c,d
lat,e,f,g,h
lat,i,j,k,l
lat,m,n,o,p
lat,q,r,s,t
lat,u,v,w,x
lat,y,z,aa,bb
lat,cc,dd,ee,ff
lat,gg,hh,ii,jj
lat,kk,llll,mm,nn
------------

Is anyone familiar with this issue? I would appreciate any advice anyone
can offer.

Thanks,
Aaron Virshup
--
============================================================
Aaron Virshup                             Martinez Group
Department of Physics                Phone: 217-244-7383
University of Illinois at Urbana-Champaign
1110 W. Green St.
Urbana, IL 61801                aaron at spawn.scs.uiuc.edu
============================================================

```