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[m.g.a.tijssens@lr.tudelft.nl]

Hello abinitioners,

I was recently doing a calculation with 16 atoms
and I got a similar message as Aaron Deskins obtained
some time ago. For large natom he says, he gets the
message

>1525-002 The I/O statement on the internal file cannot
>be completed because the end of the internal file was
>reached. The program will stop.

I get a similar message:

lib-4212 : UNRECOVERABLE library error
Encountered during a sequential formatted WRITE to an internal file 
(character variable)
IOT Trap
Abort

I have traced it down to an overflow of the array indsym in
routine Src_2geometry/symatm.f. The value of nsym in my case
was larger then 192 (384 to be precise), which was not cought
by the program because I set chkprim = 0.

The solution to the problem (and don't matter the reason why
I am possibly using such large, obviously not primitive cells)
is to set nsym explicitly to 48 (in my case) and define all
the symmetries with symrel.

I hope this is helpful,

best wishes,
Martin Tijssens