I'd like to add that if you really need a cell this big, you could save memory in Order-N calculations by using the OrderN.LowerMemory flag. There's also a flag called SaveMemory for parallel calculations (yours should be, since a cell this big is not something for serial SIESTA). Finally, the memory requirements should depend heavily on the basis set and the cutoff of the LWF's.
You might also want to show us your .alloc output file and the section of input .fdf containing your system specifications (the number of atoms, basis set, etc.). 2007/3/19, Marcel Mohr <[EMAIL PROTECTED]>:
Dear Saswata, and it looks like you use a huge unit cell. Is that really what you want? (Remember, the lattice vectors are multiplied by the lattice constant) Cheers Marcel On Mon, 19 Mar 2007, Eduardo Anglada wrote: > Dear Saswata, > > I think you don't have enough free memory. > > Regards, > > Eduardo >
