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
|