Basis projection

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Posts 31
Dear all,
as I found problems in converging calculations with big molecules, I first
performed a run with a small basis (sto-3g). I achieved convergence, but now I need
to restart and project the old vectors onto a larger basis set (ahlrics_vtz).
It is not clear to me which form of the input file is needed. E.g.:

basis
 * ahlrics_vtz
end

dft
 vectors input project "sto-3g" small.movecs output large.movecs
...
end
task dft

doesn't work.
Thanks to all
Alessandro

Forum Vet
Threads 8
Posts 1388
Alessandro,
We just had a very similar question in another section
http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id3547

Here is the same case modified along the lines of your example


start he

geometry
 he 0 0 0
 symmetry oh
end

basis small
 * library sto-3g
end
basis large
 * library ahlrichs_vtz
end

set "ao basis" small
dft
 vectors input atomic output small.mos
end
task dft  

set "ao basis" large
dft
 vectors input project small small.mos output large.mos
end
task dft 

Clicked A Few Times
Threads 11
Posts 31
restart and project
Thanks for the suggestion, but I don't want to start a new calculation,
I want to restart from a previously converged run...
Any suggestion?

Clicked A Few Times
Threads 11
Posts 31
restart and project
Thanks for the suggestion, but I don't want to start a new calculation,
I want to restart from a previously converged run...
Any suggestion?

Forum Vet
Threads 8
Posts 1388
Alessandro,
Here is an input that should help you to start from existing movecs (referenced as oldrun.mos in the following input file)
start he

geometry
 he 0 0 0
 symmetry oh
end

basis small
 * library sto-3g
end
basis large
 * library ahlrichs_vtz
end
#I am assuming the molecular orbitals from the previous run are called oldrun.mos
set "ao basis" small
dft
 vectors input oldrun.mos output small.mos
 noscf
end
task dft  

set "ao basis" large
dft
 vectors input project small small.mos output large.mos
end
task dft 

Clicked A Few Times
Threads 11
Posts 31
Problems with restart
Dear NWChem users and developers,
I am trying to restart an old job and project onto a new larger basis set.
However, I have problems in loading the old vectors. Here is the error message:

!! nbf/nmo/basis-name mismatch
          nbf=1114 nbf_file=1097
nmo=1114nmo_file=1097
basis="small" basis_file="ao basis"

 Either an incorrect movecs file was
specified, or linear dependence has changed,
or the basis name was changed.

Loading old vectors from job with title :

Cr7Ni2Cu LDA primo tentativo di convergenza


 Load of old vectors failed.   Forcing atomic density guess


I also attach the input:

basis small
 * library sto-3g
end

basis large
  • library ahlrichs_vdz
end

set "ao basis" small

dft
 vectors input old.movecs output small.movecs
noscf
cgmin
rodft
mult 2
end
task dft

set "ao basis" large

dft
 grid fine
vectors input project small small.movecs output proj.movecs
print "final vectors"
iterations 100
cgmin
rodft
mult 2
end

task dft

Any suggestion?
Thanks to everybody
Alessandro

Forum Vet
Threads 8
Posts 1388
Please include the full input file


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