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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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1:23:22 PM PDT  Tue, Sep 18th 2012 

All that was needed for a restart is:
echo
restart
memory 1500 mb
task dft optimize
The rest will be taken from the runtime database.
Which geometry did you specify in your restart input?
What you are dealing with is a change in the number of linear dependent basis functions as a result of a reasonably large change in geometry during the optimization. One way to get around this is to set the number of linear dependent functions that can be discarded to set using "set lindep: n_dep 0" or to adjust the linear dependence tolerance using "set lindep:tol 1.0d5" or some other value.
Bert
Quote:Chloe Sep 18th 12:57 pmHere's the input :
echo
restart
memory 1500 mb
geometry full units angstrom noautoz nocenter noprint
[...]
symmetry c1
end
basis
C library 321g* file ~/libraries/
H library 321g* file ~/libraries/
Pd library lanl2dz_ecp file ~/libraries/
end
ecp
Pd library lanl2dz_ecp file ~/libraries/
end
set tolguess 1e7
set geometry:actlist 1:108
driver
loose
maxiter 200
end
dft
direct
xc xpbe96 cpbe96
vectors input Pdarmchair7x11opt.movecs output Pdarmchair7x11opt.movecs
iterations 700
convergence ncyds 700
end
task dft optimize



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