nbf/nmo/basis-name mismatch error in string and neb

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Hello,
I am running a calculation to find the minimum energy pathway using string method: I used it for three geometry inputs as well as two geometry inputs.
I have even used NEB to run the same geos. The calculations run for first few steps and then I get the following same error (both in NEB and STRING):
“!! The overlap matrix has 1 vectors deemed linearly dependent with
   eigenvalues:
7.59D-06


!! nbf/nmo/basis-name mismatch
nbf= 273 nbf_file= 341
nmo= 272nmo_file= 312
basis="ao basis" 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 :


The interesting part is that I have not the changed anything in the input:
The geometry is the same, the basis is the same neither am I restarting my job so why does it give me this error?

Here is the input with string Two geo:
start Nb_SiOH3_H2O2_String_reac_TSM06-L

geometry nocenter noautosym noautoz
O -0.916447 -2.760099 0.544063
Nb -1.160284 -0.857534 0.221330
O 1.630980 -2.207737 -0.865190
O 1.246046 -1.198918 0.100142
O -1.186149 -0.458332 -1.468293
O -0.241485 0.688934 1.066373
Si 0.357693 1.971424 0.221091
O 1.843766 1.363689 -0.311606
O -2.987124 -0.607353 0.800961
O -0.608633 2.466754 -1.033738
O 0.692886 3.311458 1.130535
H -0.312455 -3.266915 -0.009656
H -3.336401 -0.864566 1.658805
H -0.980063 1.728217 -1.536964
H 2.312041 1.912336 -0.945458
H -0.016038 3.958684 1.155062
H 1.657312 -0.367201 -0.248773
H 2.332862 -2.660945 -0.373070
end

geometry endgeom nocenter noautosym noautoz
O     0.398137     3.037186    -0.249605
Nb 0.653666 1.103866 -0.103047
O    -1.703308     1.258209     0.068868
O -1.103724 1.221294 1.422801
O 0.711673 0.479475 -1.718221
O -0.033069 -0.724228 0.808931
Si -0.268700 -2.170512 -0.026784
O    -1.236838    -3.190964     0.841169
O 2.483350 0.930189 0.494515
O -1.046241 -1.918703 -1.468314
O 1.242119 -2.833083 -0.182796
H 0.495866 3.487136 -1.094622
H 2.850895 1.315362 1.295677
H -0.604987 -1.268722 -2.029573
H -2.104946 -3.318480 0.451253
H 1.954699 -2.278943 0.143995
H -0.790650 0.025014 1.339065
H -1.892168 2.208829 -0.000944
end

basis
O library aug-cc-pvdz
H library aug-cc-pvdz
Si library aug-cc-pvdz
Nb library LANL2DZ_ECP
end

ecp
Nb library LANL2DZ_ECP
end

driver
maxiter 200
end

dft
XC M06-L
grid xfine nodisk
maxiter 200
end

string
 nhist 10
nbeads 10
maxiter 20
stepsize 0.10
print_shift 1

 # don't allow the end points of the path to move
freeze1 .true.
freezeN .true.
end
task dft string ignore

string
 nbeads 20
maxiter 20

 # allow the end points of the path to move
freeze1 .false.
freezeN .false.
end
task dft string ignore

the same geos are used for neb run and changes only in the neb module as:
start Nb_SiOH3_h2o2_neb_reac_TSM06-L
……..
neb
 nbeads 10
kbeads 10
maxiter 20
stepsize 0.10
print_shift 1
end

task dft neb ignore

I don’t understand what is that I am doing wrong and which vectors are being loaded.

Any suggestions will be welcome.

Pdpatel

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I don't think you are doing anything wrong. It appears that as the geometry optimization proceeds some atoms get closer together. This increases the overlap between basis functions on these atoms. If the overlap gets too much we detect a linear dependency in the basis set and remove that particular linear combination from the orbital space mainly to avoid numerical issues. The code should handle this just fine.

So unless you experience subsequent problems in your calculation I would not worry about this message. If you do experience problems that message would be something that we would be interested in which is the main reason, I guess, it is there.


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