| 2:48:21 PM PDT - Mon, Jun 25th 2012 |
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Most likely your DFT energy calculation did not converge. These last few lines do not help much. Please check in your output and see if the DFT energy calculation converged.
Bert
Quote:Indu Jun 25th 9:02 amHello everyone,
Iam trying to optimize an anion namely P2MoO11(-6) using density functional theory for the first time. While running it,iam facing the error given below:
driver: task_gradient failed 0
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current input line :
0:
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There is an error related to the specified geometry
My input file is:-
title "p2mo11 structure optimization "
start p2mo11-3
charge -6
geometry
Mo -1.40499275 -0.22334051 -0.00985228
O -2.64491893 0.92353197 0.18319324
O -0.48255420 1.19598120 -0.16680133
O -0.41820794 -1.55294351 -0.18241452
O -2.53612637 -1.47816562 0.17975433
O 1.88137252 -0.10151390 -0.30735440
P 1.05801042 -1.40230331 0.03687268
O 1.52005215 -1.28420483 -1.38529827
O 1.06596283 -0.84382912 1.42900893
O 1.58347351 -2.79431852 0.22708887
P 1.01517003 1.11390658 -0.15753350
O 1.31301995 1.38549592 -1.60236036
O 1.36613480 1.56418911 1.22957478
O 1.38987540 2.56578445 -0.11695601
end
basis
Mo library 3-21G
P library 3-21G
O library 3-21G
end
dft
grid fine
iterations 50
xc xpbe96 cpbe96
convergence energy 1e-7
convergence density 1e-4
SMEAR 0.001
end
task dft optimize
Can anyone suggest me to make needful corrections if iam doing something wrong.. |