Hi there,

I'm having a strange problem with my band structure calculations failing in DMol3 after calculation of the space requirements. I have my max_memory set to 18 GB (18000) which should be more than enough and it's a relatively small system (~200 atoms) so I'm not sure what the problem is. The project log shows:

'DMol terminated with unknown error status.' which isn't particularly helpful.

The space required for the files is:

p_diis workspace has max memory requirements       857.4 MB

matrix diagonalization has max memory requirements  1165.8 MB       88.7    60.6  1016.5

population matrix assembly has max memory requirements  1105.2 MB       88.7    60.6   955.8

real array elements, matrices vectors etc:     715.8 MB

integer arrays                           :      23.3 MB

min recommended for all-incl workspace   :     720.1 MB

Total memory allocated for arrays         :    1165.9 MB

disk space needed for TPSMX (r)      283.2 MB

per k-point (    43) for TPVEC       236.0 MB

Total disk space needed for TPVEC       2.60 GB

There's plenty of space available on the hard disk where the temporary system files are stored (80 GB) so that can't be a problem either.

I've attached my input/output files, thanks for any help.

Alex