The ABINIT Users Mailing List ( CLOSED )

[ramirez_o273@utpb.edu]

Dear Abinitioners,
     I'm running a structural relaxation of a gold slab with a supercell size 
of 252 atoms. I'm constraining the positions using the iatfix and natfix 
variables to allow only the top two layers to relax. Now, oddly, the run 
terminates less than 10 seconds with the error: Fortran Runtime error: 
Attempting to allocate negative memory: possible integer overflow, which 
occurs right in the middle of the assignment of the occupation numbers for 
the Au atoms in the output file. Could it be that this is a typical error 
when one does not configure the fortran compiler correclty? By the way, my 
internal tests and some tutorial input files completed and worked just fine. 
It's just that with this large supercell, this fortran "negative memory" 
attempt occured. 

I hope this is enough information to shed light on the cause of just a minor 
problem (I hope). A lengthy input/output files are available upon request.

Best regards,
Oscar M. Ramirez