ERROR IN DFT OPTIMIZATION JOB

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Dear all, I am trying to run a calculation for dft optimization. bur my job is giving following error




     charge =      30.0 Zn (Zinc)

     symmetry species            s     p     d     f
number of basis functions = 3 2 5
number of cont. functions = 2 2 2
number of closed shells = 4 2 1
number of open shells = 0 0 0
open shell occupation = 0 0 0
atomscf:atomd: error in atom scf 0
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current input line :
0:
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section: No section for this category

I am unable to understand the problem. please help me out. my input is following:


echo
start zno_asp

title "zno_asp"

charge 0

memory total 1000 heap 300 stack 300 global 400 mb
geometry units angstroms print xyz noautosym noautoz nocenter
O -0.59424 -2.19181 2.19020
Zn -1.72774 1.54377 1.98116
Zn 2.78687 -1.10608 0.55448
O 1.67792 2.64006 0.40691
Zn 0.47040 -0.76733 2.91253
O -0.11479 1.13865 2.93983
O 2.25654 -0.25322 2.19039
Zn 1.59300 1.62043 2.03073
Zn -2.25165 -1.64783 1.22456
O -2.91756 0.15189 1.19167
Zn 0.06295 -3.00720 0.49348
O -1.76724 2.59788 0.28893
O 1.76724 -2.59788 -0.28893
Zn -0.06295 3.00720 -0.49348
O 2.91756 -0.15189 -1.19167
Zn 2.25165 1.64783 -1.22456
O -1.67792 -2.64006 -0.40691
Zn -2.78687 1.10608 -0.55448
Zn 1.72774 -1.54377 -1.98116
O 0.59424 2.19181 -2.19020
Zn -1.59300 -1.62043 -2.03073
O -2.25654 0.25322 -2.19039
O 0.11479 -1.13865 -2.93983
Zn -0.47040 0.76733 -2.91253
N -2.27898 6.41973 0.34987
C -1.21046 6.94253 -0.49357
C 0.14431 6.25185 -0.32325
O 0.00742 4.88930 -0.16115
O 1.25333 6.79547 -0.35456
C -1.06435 8.45823 -0.29511
C -2.18653 9.19925 -0.96788
O -2.73935 8.87851 -2.02403
O -2.52315 10.35029 -0.28692
H -2.12409 6.49036 1.34954
H -2.65137 5.51986 0.07550
H -1.50871 6.76750 -1.53720
H 0.88449 4.45412 -0.08970
H -0.11556 8.80433 -0.72466
H -1.04306 8.71488 0.76806
H -3.23262 10.84057 -0.75679
end
basis
Zn library lanl2dz_ecp
O library 6-31++g
H library 6-31++g
C library 6-31++g
N library 6-31++g
end
dft
mult 1
xc b3lyp
convergence energy 1e-6
maxiter 500
semidirect memsize 0 filesize 100000
end
driver
maxiter 1000
xyz test
end
task dft optimize


Thank you

Regards

satvinder singh

Forum Vet
Threads 10
Posts 1623
need ecp block
You are missing the definition of the ECP potential.
Please add the following block (after the definition of the basis set)

ecp
Zn library lanl2dz_ecp
end

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Thankyou soooo much Edoapra...


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