Hello 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..
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