Hi,
I'm trying to perform a DFT calculation but it is not converging. Can you please tell me what is wrong here.
The code I'm using is:
title 'energy'
start dimer
geometry units angstrom
#symmetry c1
N -8.062 1.363 3.105;H -8.891 1.584 3.159;N -13.919 2.967 8.462;C -13.035 3.498 9.280
end
basis "ao basis"
* library 6-311+g*
bqN library N 6-311+g*
bqH library H 6-311+g*
bqO library O 6-311+g*
bqC library C 6-311+g*
end
dft
odft
xc m06-2x
direct
grid fine
mult 2
#convergence energy 1e-8
iterations 10000
end
bsse
mon first 1 2
mon second 3 4
mult 2
end
task dft energy
After 5000 steps it keep saying "Singularity in Pulay matrix. Error and Fock matrices removed." during the convergence. But never finishes successfully.
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0 1 NaN NaN 5.34D-02 0.6
4.11D-02
d= 0,ls=0.0 2 -46.6163595845 NaN 7.44D-02 0.8
5.83D-02
d= 0,ls=0.0,diis 3-788843.7114149755 -7.89D+05 2.17D+00 2.58D+15 1.1
9.09D-02 1.41D+01
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 4 -79.3380516151 7.89D+05 2.17D+00 4.16D+00 1.4
1.16D-01 7.04D+00
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 5****************** 1.57D+07 1.20D-01 2.09D+01 1.6
1.09D+00 1.41D+17
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 6 -110.4162220371 -1.57D+07 1.25D-01 1.01D+01 1.9
1.10D+00 5.31D+00
d= 0,ls=0.5,diis 7 3668.9152020524 3.78D+03 5.89D-04 2.56D+06 2.1
Little bit suggestions on the issue would be highly appreciated.
thanks.
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