how to register on this forum?


  • Guest -
7:07:33 PM PDT - Tue, Mar 15th 2011
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

Forum Regular
8:13:19 AM PDT - Wed, Mar 16th 2011
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

Clicked A Few Times
8:01:37 PM PDT - Wed, Mar 16th 2011
Quote:Niri Mar 16th 3:13 pm
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

Just Got Here
2:02:32 AM PDT - Mon, Jun 25th 2012
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..

Forum Vet
2:48:21 PM PDT - Mon, Jun 25th 2012
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 am
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..

Just Got Here
7:50:53 PM PDT - Wed, Jul 8th 2020
esp charges help
Hi all,

I have been trying to find the esp charges of a modified version of an already optimized cluster. here is my input file.

title mns_charges
echo
print medium
geometry noautosym noautoz
O     0.978388    -0.649188    -4.146523
Si 0.015398 -2.043513 -4.029607
O    -0.422971    -2.543995    -5.517392
Nb 2.568409 0.349046 -2.856745
O     1.945492     1.640782    -3.821197

O     1.992417     0.801159    -1.076727

O     4.434042     0.426765    -3.347543

H    -0.960863    -3.323558    -5.443552
end
basis
Nb library lanl2dz_ecp

O  library cc-pvdz

Si library cc-pvdz

H  library cc-pvdz
end
ecp
Nb library lanl2dz_ecp
end
dft
iterations 5000

xc b3lyp

decomp
end
task esp

it does not work and can someone help me out please.


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