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://nwchemgit.github.io/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
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