Dear NWchem Users,
I am struggling with NWchem from quite some time. I am running geometry optimization. Optimization starts but later on it does not write anything. Request your kind suggestions in this regard.
Input file:
memory total 30000 mb
title "3AT_optimization"
echo
charge 0.0
geometry units angstroms autoz
C 6.758805208 8.123351888 6.606612876
N 7.578223215 6.859068504 6.601678712
C 9.010622591 7.323779837 6.748209163
N 9.078534651 8.834332720 6.841601286
N 7.678398410 9.305913688 6.752205687
N 10.20933625 6.406753765 6.794948164
H 5.623684001 8.175834267 6.515023452
H 7.356363638 10.36763391 6.786729134
H 10.07081816 5.308050517 6.719303848
H 11.22900271 6.831359625 6.90475324
end
basis
* library 6-311++G**
end
dft
grid xfine
iterations 100
xc b3lyp
direct
vectors output opt.movecs
print "final vector analysis"
print "intermediate evals"
end
driver
maxiter 100
xyz
end
task dft optimize
dplot
TITLE HOMO
vectors opt.movecs
LimitXYZ
-30 30 100
-30 30 100
-30 30 100
spin total
gaussian
orbitals view
1
22
output HOMO
end
task dplot
dplot
TITLE LUMO
vectors opt.movecs
LimitXYZ
-30 30 100
-30 30 100
-30 30 100
spin total
gaussian
orbitals view
1
23
output LUMO
end
task dplot
Output last part:
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 100 iters 100 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -294.56938048
Non-variational initial energy
------------------------------
Total energy = -296.295872
1-e energy = -807.738837
2-e energy = 305.520930
HOMO = -0.209265
LUMO = -0.000630
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a' 2 a"
Orbital symmetries:
1 a' 2 a' 3 a' 4 a' 5 a'
6 a' 7 a' 8 a' 9 a' 10 a'
11 a' 12 a' 13 a' 14 a' 15 a'
16 a" 17 a' 18 a' 19 a" 20 a'
21 a" 22 a" 23 a" 24 a' 25 a'
26 a' 27 a" 28 a' 29 a' 30 a'
31 a" 32 a'
Time after variat. SCF: 6.1
Time prior to 1st pass: 6.1
Regards,
Dharmendra
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