projecting vectors with SODFT

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Hi

I'm trying to project vectors from a smaller basis onto larger basis. This works routinely for ordinary dft, but it seems to fail for sodft.

Here's the important bit from input:

Quote:

set "ao basis" vdz
dft
vectors input atomic output vdz.mos
odft
mult 2
xc pbe0
grid fine
end
task sodft

set "ao basis" vtz
dft
vectors input project vdz vdz.mos output vtz.mos
odft
mult 2
xc pbe0
grid fine
end
task sodft



The calculations proceeds through the first task, but the at the beginning of the second task, it fails reading vectors from the first step. The output ends with this error message:

Quote:

Performing spin-orbit DFT (SO-DFT) calculations
-----------------------------------------------
spinor_guess: failed to open project
Orbital projection guess
------------------------
movecs_read_header: ldnmo too small 582 2
------------------------------------------------------------------------
movecs_project: failed to read old header 0
------------------------------------------------------------------------
movecs_project: failed to read old header 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------


Am I doing something obviously wrong or the vector projection is not implemented for sodft yet?
Any help is greatly appreciated!

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, We have not implemented this in the SODFT module. It's on our todo list.
Is there a reason you are trying to do this ? Are you having convergence issues with the larger basis ?
If you post your complete input file, I can try to help out.

Best,
-Niri

niri.govind@pnnl.gov

Just Got Here
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Hi Niri,
ok, I understand. I'm not really having convergence issues, I was just using the vector projection as a speedup. It's a handy tool I got used to utilizing in regular DFT/HF. But I can live without it for SODFT, if it's not yet implemented. Thank you for your offer to help though.
Cheers
Lukas


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