hello... i am new user of Nwchem... I am running a job but there is a problem in it... kindly help me to solve this.. my input file is..
title "Au dft geometry optimization"
charge 1
memory total 800 heap 200 stack 200 global 400 mb
geometry units angstoms print xyz autosym
Au 22.76000 -17.51900 -23.53900
Au 22.79300 -17.55300 -17.96000
Au 24.18900 -19.50800 -19.39000
Au 21.36500 -15.56400 -22.10800
Au 24.32500 -15.57700 -21.97200
Au 21.22800 -19.49500 -19.52600
Au 20.40600 -18.32200 -21.94800
Au 25.14800 -16.75100 -19.55000
Au 25.10600 -18.42900 -21.95700
Au 20.44900 -16.64400 -19.54200
Au 22.75100 -15.05800 -19.53100
Au 22.80300 -20.01500 -21.96700
W 22.77700 -17.53600 -20.75000
end
basis
Au library lanl2dz_ecp
W library crenbl_ecp
end
ecp
Au library lanl2dz_ecp
W library crenbl_ecp
end
dft
odft
mult 2
xc b3lyp
convergence energy 1e-10
convergence density 1e-4
convergence gradient 5e-8
convergence nolevelshifting
maxiter 15
semidirect memsize 0 filesize 1000
end
task dft optimize
and the error is
------------------------------------------------------------------------
driver: task_gradient failed 0
------------------------------------------------------------------------
There is an error related to the specified geometry driver: task_gradient failed 0
------------------------------------------------------------------------
driver: task_gradient failed 0
------------------------------------------------------------------------ There is an error related to the specified geometry
thank you
|