[Pw_forum] setting grid size and memory management for pw scf
marchywka at hotmail.com
Fri Jan 11 17:06:07 CET 2013
Sorry if there is a simple answer but I could not immediately figure out the
issues with setting fft grid size or the actual parameters to set in the input file
( I think I found n1r and n1rs or something similar in a troubleshooting guide but not in user's
guide right away ). The troubleshooting guide said that the program could
override the selection in any case IIRC. Is there a single place this is documented?
I'm try do dft on about 24 atoms using laptop and the thing runs out of real memory.
I set diagnolaization to cg which may have solved the immediate problem but curious
on what other things I can do.
note new address
Mike Marchywka 2295 Collinworth Drive Marietta GA 30062.
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