From NWChem
Viewed 1261 times, With a total of 4 Posts
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| 7:07:33 PM PDT - Tue, Mar 15th 2011 |
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Can somebody explain me how to register on this forum, i.e., to get account with a name rather than to be a guest?
Thank you in advance.
Ivan Rostov
ANU Supercomputer Facility
Canberra, ACT 0200
Australia
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 90
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| 8:13:19 AM PDT - Wed, Mar 16th 2011 |
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Hi,
On the top right corner of the Main Page (or any of the pages) you should see a Create Account link. You should be able to setup an account from there.
-Niri
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Clicked A Few Times
Threads 3
Posts 6
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| 8:01:37 PM PDT - Wed, Mar 16th 2011 |
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Quote:Niri Mar 16th 3:13 pmHi,
On the top right corner of the Main Page (or any of the pages) you should see a Create Account link. You should be able to setup an account from there.
-Niri
Thank you. Now I see it!
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Just Got Here
Threads 0
Posts 1
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| 2:02:32 AM PDT - Mon, Jun 25th 2012 |
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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
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
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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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 380
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| 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
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
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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