How to improve the speed of dft optimization of Cu in ecp model

From NWChem

Viewed 178 times, With a total of 4 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 3
Posts 6
I want to optimize a structure including 56 Cu in ecp model.But I found that it run too slowly.Here is my all input file:



memory 10000 mb
echo
title "M06-L/LanL2DZ ECP Cu2 "

scratch_dir ./scratch
permanent_dir ./perm

start cu2

geometry
Cu 0.0000000000000008881784 2.9516020000000000000000 -4.1741970000000000000000
Cu 2.5561630000000000000000 2.9516020000000000000000 -4.1741970000000000000000
Cu 1.2780810000000000000000 5.1653040000000000000000 -4.1741970000000000000000
Cu 5.1123250000000000000000 2.9516020000000000000000 -4.1741970000000000000000
Cu 3.8342440000000000000000 5.1653040000000000000000 -4.1741970000000000000000
Cu 2.5561630000000000000000 7.3790060000000000000000 -4.1741970000000000000000
Cu 6.3904070000000000000000 5.1653040000000000000000 -4.1741970000000000000000
Cu 5.1123250000000000000000 7.3790060000000000000000 -4.1741970000000000000000
Cu 3.8342440000000000000000 9.5927080000000000000000 -4.1741970000000000000000
Cu -0.0000000000000004440892 1.4758010000000000000000 -2.0871000000000000000000
Cu -1.2780810000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 2.5561630000000000000000 1.4758010000000000000000 -2.0871000000000000000000
Cu 1.2780810000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 0.0000000000000004440892 5.9032050000000000000000 -2.0871000000000000000000
Cu 5.1123250000000000000000 1.4758010000000000000000 -2.0871000000000000000000
Cu 3.8342440000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 2.5561630000000000000000 5.9032050000000000000000 -2.0871000000000000000000
Cu 1.2780810000000000000000 8.1169070000000000000000 -2.0871000000000000000000
Cu 6.3904070000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 5.1123250000000000000000 5.9032050000000000000000 -2.0871000000000000000000
Cu 3.8342440000000000000000 8.1169070000000000000000 -2.0871000000000000000000
Cu 2.5561630000000000000000 10.3306100000000000000000 -2.0871000000000000000000
Cu 7.6684880000000000000000 5.9032050000000000000000 -2.0871000000000000000000
Cu 6.3904070000000000000000 8.1169070000000000000000 -2.0871000000000000000000
Cu 5.1123250000000000000000 10.3306100000000000000000 -2.0871000000000000000000
Cu -0.0000000000000004440892 0.0000000000000000000000 0.0000000000000000000000
Cu -1.2780810000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu -2.5561630000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 2.5561630000000000000000 0.0000000000000000000000 0.0000000000000000000000
Cu 1.2780810000000000000000 2.2137020000000000000000 -6.2612960000000000000000
Cu 1.2780810000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu 0.0000000000000004440892 4.4274040000000000000000 0.0000000000000000000000
Cu -1.2780810000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 5.1123250000000000000000 0.0000000000000000000000 0.0000000000000000000000
Cu 3.8342440000000000000000 2.2137020000000000000000 -6.2612960000000000000000
Cu 3.8342440000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu 2.5561630000000000000000 4.4274040000000000000000 -6.2612960000000000000000
Cu 2.5561630000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 1.2780810000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 0.0000000000000013322680 8.8548070000000000000000 0.0000000000000000000000
Cu 6.3904070000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu 5.1123250000000000000000 4.4274040000000000000000 -6.2612960000000000000000
Cu 5.1123250000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 3.8342440000000000000000 6.6411060000000000000000 -6.2612960000000000000000
Cu 3.8342440000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 2.5561630000000000000000 8.8548070000000000000000 0.0000000000000000000000
Cu 1.2780810000000000000000 11.0685100000000000000000 0.0000000000000000000000
Cu 7.6684880000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 6.3904070000000000000000 6.6411060000000000000000 -6.2612960000000000000000
Cu 6.3904070000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 5.1123250000000000000000 8.8548070000000000000000 -6.2612960000000000000000
Cu 5.1123250000000000000000 8.8548070000000000000000 0.0000000000000000000000
Cu 3.8342440000000000000000 11.0685100000000000000000 0.0000000000000000000000
Cu 8.9465700000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 7.6684880000000000000000 8.8548070000000000000000 0.0000000000000000000000
Cu 6.3904070000000000000000 11.0685100000000000000000 0.0000000000000000000000
end

basis
Cu library "LANL2DZ ECP"
end

ecp
Cu library "LANL2DZ ECP"
end

dft
print "final vectors analysis"
xc m06-L
mult 1
grid coarse
iterations 2000
convergence energy 1e-4
convergence density 1e-4
end

driver
maxiter 2000
xyz rs
end

task dft optimize


How to improve the running speed?

Gets Around
Threads 1
Posts 144
Too slow relative to what? Your setup has over 1300 basis functions. How fast do you expect it to run?

That being said, for large calculations adding the direct and noio keywords to your dft input can be helpful as recomputing quantities can result in better scaling than reading them from memory/disk.

Forum Vet
Threads 7
Posts 1355
CD Fitting
You can resort to use CD fitting as in the example below. Please keep in mind that in this case, you will be doing an all-electron calculation.
http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Speci...
memory 2000 mb noverify
echo
title "M06-L/LanL2DZ ECP Cu2  "

scratch_dir ./scratch
permanent_dir ./perm

start cu2

geometry 
Cu	0.0000000000000008881784	2.9516020000000000000000	-4.1741970000000000000000 
Cu	2.5561630000000000000000 	2.9516020000000000000000 	-4.1741970000000000000000 
Cu	1.2780810000000000000000 	5.1653040000000000000000 	-4.1741970000000000000000 
Cu	5.1123250000000000000000 	2.9516020000000000000000 	-4.1741970000000000000000 
Cu	3.8342440000000000000000 	5.1653040000000000000000 	-4.1741970000000000000000 
Cu	2.5561630000000000000000 	7.3790060000000000000000 	-4.1741970000000000000000 
Cu	6.3904070000000000000000 	5.1653040000000000000000 	-4.1741970000000000000000 
Cu	5.1123250000000000000000 	7.3790060000000000000000 	-4.1741970000000000000000 
Cu	3.8342440000000000000000 	9.5927080000000000000000 	-4.1741970000000000000000 
Cu	-0.0000000000000004440892 	1.4758010000000000000000 	-2.0871000000000000000000 
Cu	-1.2780810000000000000000 	3.6895030000000000000000 	-2.0871000000000000000000 
Cu	2.5561630000000000000000 	1.4758010000000000000000 	-2.0871000000000000000000 
Cu	1.2780810000000000000000 	3.6895030000000000000000 	-2.0871000000000000000000 
Cu	0.0000000000000004440892 	5.9032050000000000000000 	-2.0871000000000000000000 
Cu	5.1123250000000000000000 	1.4758010000000000000000 	-2.0871000000000000000000 
Cu	3.8342440000000000000000 	3.6895030000000000000000 	-2.0871000000000000000000 
Cu	2.5561630000000000000000 	5.9032050000000000000000 	-2.0871000000000000000000 
Cu	1.2780810000000000000000 	8.1169070000000000000000 	-2.0871000000000000000000 
Cu	6.3904070000000000000000 	3.6895030000000000000000 	-2.0871000000000000000000 
Cu	5.1123250000000000000000 	5.9032050000000000000000 	-2.0871000000000000000000 
Cu	3.8342440000000000000000 	8.1169070000000000000000 	-2.0871000000000000000000 
Cu	2.5561630000000000000000 	10.3306100000000000000000 	-2.0871000000000000000000 
Cu	7.6684880000000000000000 	5.9032050000000000000000 	-2.0871000000000000000000 
Cu	6.3904070000000000000000 	8.1169070000000000000000 	-2.0871000000000000000000 
Cu	5.1123250000000000000000 	10.3306100000000000000000 	-2.0871000000000000000000 
Cu	-0.0000000000000004440892 	0.0000000000000000000000 	0.0000000000000000000000 
Cu	-1.2780810000000000000000 	2.2137020000000000000000 	0.0000000000000000000000 
Cu	-2.5561630000000000000000 	4.4274040000000000000000 	0.0000000000000000000000 
Cu	2.5561630000000000000000 	0.0000000000000000000000 	0.0000000000000000000000 
Cu	1.2780810000000000000000 	2.2137020000000000000000 	-6.2612960000000000000000 
Cu	1.2780810000000000000000 	2.2137020000000000000000 	0.0000000000000000000000 
Cu	0.0000000000000004440892 	4.4274040000000000000000 	0.0000000000000000000000 
Cu	-1.2780810000000000000000 	6.6411060000000000000000 	0.0000000000000000000000 
Cu	5.1123250000000000000000 	0.0000000000000000000000 	0.0000000000000000000000 
Cu	3.8342440000000000000000 	2.2137020000000000000000 	-6.2612960000000000000000 
Cu	3.8342440000000000000000 	2.2137020000000000000000 	0.0000000000000000000000 
Cu	2.5561630000000000000000 	4.4274040000000000000000 	-6.2612960000000000000000 
Cu	2.5561630000000000000000 	4.4274040000000000000000 	0.0000000000000000000000 
Cu	1.2780810000000000000000 	6.6411060000000000000000 	0.0000000000000000000000 
Cu	0.0000000000000013322680 	8.8548070000000000000000 	0.0000000000000000000000 
Cu	6.3904070000000000000000 	2.2137020000000000000000 	0.0000000000000000000000 
Cu	5.1123250000000000000000 	4.4274040000000000000000 	-6.2612960000000000000000 
Cu	5.1123250000000000000000 	4.4274040000000000000000 	0.0000000000000000000000 
Cu	3.8342440000000000000000 	6.6411060000000000000000 	-6.2612960000000000000000 
Cu	3.8342440000000000000000 	6.6411060000000000000000 	0.0000000000000000000000 
Cu	2.5561630000000000000000 	8.8548070000000000000000 	0.0000000000000000000000 
Cu	1.2780810000000000000000 	11.0685100000000000000000 	0.0000000000000000000000 
Cu	7.6684880000000000000000 	4.4274040000000000000000 	0.0000000000000000000000 
Cu	6.3904070000000000000000 	6.6411060000000000000000 	-6.2612960000000000000000 
Cu	6.3904070000000000000000 	6.6411060000000000000000 	0.0000000000000000000000 
Cu	5.1123250000000000000000 	8.8548070000000000000000 	-6.2612960000000000000000 
Cu	5.1123250000000000000000 	8.8548070000000000000000 	0.0000000000000000000000 
Cu	3.8342440000000000000000 	11.0685100000000000000000 	0.0000000000000000000000 
Cu	8.9465700000000000000000 	6.6411060000000000000000 	0.0000000000000000000000 
Cu	7.6684880000000000000000 	8.8548070000000000000000 	0.0000000000000000000000 
Cu	6.3904070000000000000000 	11.0685100000000000000000 	0.0000000000000000000000 
end

basis "ao basis" spherical
Cu library def2-svp
end

basis "cd basis" spherical
Cu library "Weigend Coulomb Fitting"
end


dft
print "final vectors analysis"
xc m06-L
mult 1
grid coarse
iterations 2000
convergence energy 1e-4
convergence density 1e-4
end

driver
 maxiter 2000
 xyz rs
end
set quickguess t
task dft optimize

Clicked A Few Times
Threads 3
Posts 6
Thank you very much.I will try it.

Clicked A Few Times
Threads 3
Posts 6
Thank you very much.I will try it.


Forum >> NWChem's corner >> Running NWChem



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


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