SEARCH
TOOLBOX
LANGUAGES
Forum Menu

how to register on this forum?

From NWChem

Viewed 1261 times, With a total of 4 Posts
Jump to: navigation, search

  • Guest -
    Send PM
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

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Gets Around
Threads 4
Posts 90
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
Threads 3
Posts 6
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


Thank you. Now I see it!

Just Got Here
Threads 0
Posts 1
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..

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 3
Posts 380
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..


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 1 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC