From NWChem
Viewed 749 times, With a total of 2 Posts

Clicked A Few Times
Threads 5
Posts 19


6:43:45 PM PST  Tue, Dec 15th 2015 

Hello,
I have a challenging problem that gives oscillatory convergence with the usual DIIS approach, but behaves quite nicely with the cgmin option. However, I would like to be able to converge the total energy somewhat more tightly than the default (5E4). I've tried using this input block:
dft
odft
mult 1
grid fine
vectors input complex.vec output complexrefined.vec
xc m06hf
cgmin
convergence energy 1e6
end
title "Energy Refinement"
task dft energy
but the convergence criteria remain unchanged. Is there a way to change this value from the input file?
Thank you!




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


Forum Vet
Threads 7
Posts 1354


7:34:52 PM PST  Tue, Dec 15th 2015 

gradient

Since the CG approach ignores the energy convergence criterion, the only solution is to use the convergence gradient option
dft
...
convergence gradient 1d6
end




Clicked A Few Times
Threads 5
Posts 19


7:45:43 PM PST  Tue, Dec 15th 2015 

Oh, that makes sense, I'll do that. Thanks!



AWC's:
2.5.10 MediaWiki  Stand Alone Forum Extension
Forum theme style by: AWC