[Wien] Restarting the calculation

[yanming Ma]

Dear Peter,
 
Thanks very much. I got it
 
Yanming ma

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> I have a large case with spin-orbit coupling. It will take several days to run a single lapw1 step in SCF calculation. After one lapw1 step finishes, I met a limited memory problem (i.e. the assigned memory is less than the one during the case running ) when lapwso is running. So the program stoped due to the memory problem. My question is how can I restart the SCF right where it stoped after I increase the memory? Is this possible?
>
run_lapw -so -s lapwso

You can start at any "label" in run_lapw.
Have a look into this script. A "label" is

word:


P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada

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