From NWChem
Viewed 2910 times, With a total of 6 Posts

Clicked A Few Times
Threads 11
Posts 31


10:12:11 AM PDT  Fri, Sep 13th 2013 

Dear all,
as I found problems in converging calculations with big molecules, I first
performed a run with a small basis (sto3g). 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 "sto3g" small.movecs output large.movecs
...
end
task dft
doesn't work.
Thanks to all
Alessandro




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


Forum Vet
Threads 10
Posts 1603


11:23:59 AM PDT  Fri, Sep 13th 2013 

Alessandro,
We just had a very similar question in another section
http://www.nwchemsw.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 sto3g
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


8:56:02 AM PDT  Sat, Sep 14th 2013 

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


8:56:04 AM PDT  Sat, Sep 14th 2013 

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?




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


Forum Vet
Threads 10
Posts 1603


8:59:46 AM PDT  Mon, Sep 16th 2013 

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 sto3g
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


12:19:41 PM PDT  Sun, Oct 13th 2013 

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/basisname 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 sto3g
end
basis large
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




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


Forum Vet
Threads 10
Posts 1603




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