Please try the following input. The major change is the line set dft:no_prune t. This is required for the correct integration of the contribution to XC potential from the Pu atom.
The associated output does not contain any negative frequency.
The input change increases the time to solution. We are working at a better fix that does not increase the time to solution.
start pco_new
echo
memory 6000 mb noverify
charge -5
geometry units angstroms
O 4.72777782 0.00036022 0.00000000
C 3.80305541 -0.95770261 0.00000000
O 2.49547411 -0.62952538 0.00000000
O 4.16561764 -2.23897376 0.00000000
O 0.00000000 0.00000000 1.91098610
Pu 0.00000000 0.00000000 0.00000000
O 0.00000000 0.00000000 -1.91098610
O -0.14380067 4.72701758 0.00000000
O -1.79292203 -1.84638129 0.00000000
C -1.07213291 3.77239390 0.00000000
C -2.73092249 -2.81469129 0.00000000
O -2.36420087 4.09419559 0.00000000
O -0.70255209 2.47590666 0.00000000
O -4.02181697 -2.48804382 0.00000000
O -2.36357695 -4.09455580 0.00000000
end
BASIS spherical
Pu library "Stuttgart_RLC_ECP"
C library "Stuttgart_RLC_ECP"
O library "Stuttgart_RLC_ECP"
END
ECP
Pu library "Stuttgart_RLC_ECP"
C library "Stuttgart_RLC_ECP"
O library "Stuttgart_RLC_ECP"
END
dft
xc b3lyp
direct
vectors input atomic output PCO_new.movecs
iterations 5000
convergence energy 1d-10 damp 40 ncydp 0 dampon 1d99 dampoff 1d-4
grid fine
smear
odft
mult 4
end
driver
xyz
tight
end
set int:txs:limxmem 25621940
set quickguess t
set dft:no_prune t
task dft optimize
task dft freq
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