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


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Forum Vet
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.
https://nwchemgit.github.io/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