Hi
my system consists of 200 atoms mainly Ti and O and some Au atoms and it is being run using 60 cpus on an IBM machine. nwchem doesn't do even one iteration of the first SCF and writes nothing about energy ! Is the problem concerns the initial guess that cause such thing ? any suggestion ?
INPUT:
echo
start
title "TiO2-Au-b"
memory total 500 mb
print high
- Hi
charge 0
geometry units angstroms
.
.
.
end
basis spherical
H library 3-21g
O library 3-21g
Ti library "lanl2dz ecp"
Au library "lanl2dz ecp"
end
ecp
Ti library "lanl2dz ecp"
Au library "lanl2dz ecp"
end
dft
xc b3lyp
mult 1
VECTORS output b.movecs
DIRECT
ITERATIONS 500
CONVERGENCE energy 1e-7 \
density 1e-5 \
gradient 1e-4 \
damp 70
mulliken
print "mulliken Looki"
end
DRIVER
MAXITER 200
XYZ b.xyz
END
task dft optimize
the last part of the OUTPUT:
--------
Step 0
--------
NWChem DFT Module
-----------------
TiO2-Au-a
Caching 1-el integrals
WARNING : Found 23 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.48392E-08
Largest S eigenvalue : 9.61148E-06
Time after variat. SCF: 3157.9
---------------------------------------------
Total Density - Mulliken Population Analysis
---------------------------------------------
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.
.
.
.
Time prior to 1st pass: 3158.2
.
.
.
.
Sincerely Yours
Masoud
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