CCL: Regarding geometry optimization of transition metal systems in
NWChem
- From: "indu kaul"
<indu.chem.mind86*o*gmail.com>
- Subject: CCL: Regarding geometry optimization of transition metal
systems in NWChem
- Date: Mon, 25 Jun 2012 06:12:16 -0400
Sent to CCL by: "indu kaul" [indu.chem.mind86^-^gmail.com]
Hello everyone,
Iam using Nwchem for the optimization of a transition metal anion named
P2MoO11(-6)..iam trying to optimize its geometry.My input file is as follows:-
title "p2mo11 structure optimization "
start p2mo11-1
charge -6
geometry
Mo -0.14586877 -0.29320989 -0.03967624
O 2.70389880 -0.29925153 -0.93452553
P 1.77761459 -1.59102752 -0.75200881
P 2.23659533 1.11073269 -0.33990637
O 2.89329416 1.54711245 0.93614980
O 2.19424286 2.27143334 -1.28910343
O 2.77192697 -1.76066761 0.35820070
O 2.11293488 -2.54698326 -1.85822259
O 0.33442811 -1.61507853 -0.34380014
O 0.46779381 1.24071761 0.36092273
O -0.42764276 0.16402932 -1.65259956
O 0.13591434 -0.75044809 1.57325784
O -1.46840586 0.65130165 0.45912887
O -1.17616166 -1.63067940 -0.23882692
end
basis
Mo library 3-21G
P library 3-21G
O library 3-21G
end
dft
grid fine
iterations 50
xc xpbe96 1.0 cpbe96 1.0
direct
convergence energy 1e-7
convergence density 1e-4
SMEAR 0.001
end
task dft optimize
It terminates with an error :-
5:5:driver: task_gradient failed:: 0
(rank:5 hostname:compute-1-2.local pid:22917):ARMCI DASSERT fail.
armci.c:ARMCI_Error():260 cond:0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
Can anyone please suggest me some corrections to make it run normally and error
free.
Thanks in advance
Indu