Dear NWChem users and developers,
I am trying to restart an old job and project onto a new larger basis set.
However, I have problems in loading the old vectors. Here is the error message:
!! nbf/nmo/basis-name mismatch
nbf=1114 nbf_file=1097
nmo=1114nmo_file=1097
basis="small" basis_file="ao basis"
Either an incorrect movecs file was
specified, or linear dependence has changed,
or the basis name was changed.
Loading old vectors from job with title :
Cr7Ni2Cu LDA primo tentativo di convergenza
Load of old vectors failed. Forcing atomic density guess
I also attach the input:
basis small
* library sto-3g
end
basis large
end
set "ao basis" small
dft
vectors input old.movecs output small.movecs
noscf
cgmin
rodft
mult 2
end
task dft
set "ao basis" large
dft
grid fine
vectors input project small small.movecs output proj.movecs
print "final vectors"
iterations 100
cgmin
rodft
mult 2
end
task dft
Any suggestion?
Thanks to everybody
Alessandro
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