Hi all,
I am doing cdft calculations and keep on getting errors like "CDFT: unable to improve the multipliers". I am wondering if I have made some mistakes when setting up the input file. The system i am looking into is a charged system, the overall charge is 2+. This charge is constrained on an iron atom in the system. Can anyone give me some hints about this? Thanks...Below is part of my input file:
charge 2 <the overall charge of the system>
I use the following basis sets:
basis
Fe library lanl2dz_ecp
end
ecp
Fe library lanl2dz_ecp
end
and in the dft block i put the following keywords:
dft
mult 1 <also tried mult 3, 5...but they all lead to the same error>
iterations 1000
convergence nolevelshifting
cdft 16 16 charge 2.0 <the sequential number of Fe in geometry block is 16>
end
task dft optimize
The following error is reported which terminates the calculation after one iteration:
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1705.7513129851 -6.35D+03 4.87D-02 2.73D+01 38.1
CDFT multipliers:
1 -0.3070026559
iter = 8
------------------------------------------------------------------------
CDFT: Unable to improve the multipliers 0
------------------------------------------------------------------------
------------------------------------------------------------------------
CDFT: Unable to improve the multipliers 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
thanks in advance!
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