Load of old vectors failed


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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 1.0d-5" or some other value.

Bert



Quote:Chloe Sep 18th 12:57 pm
Here's the input :

echo
restart
memory 1500 mb

geometry full units angstrom noautoz nocenter noprint
[...]
symmetry c1
end

basis
 C library 3-21g*  file ~/libraries/
H library 3-21g* file ~/libraries/
Pd library lanl2dz_ecp file ~/libraries/
end

ecp
 Pd library lanl2dz_ecp file ~/libraries/
end

set tolguess 1e-7

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