[gpaw-users] LCAO basis sets generation

[Ask Hjorth Larsen]

Dear Александр

2016-03-22 13:05 GMT+01:00 Александр Романов <alphard.rm at gmail.com>:
> Hello,
>
> We've use LCAO mode for fast optimization and met some problems with basis
> sets
> for transition metals.
>
> Default dzp basis sets for Cu, Ag, Pd and Pt give unphysical results for
> lattice constant.

Which lattice constant do you get then, and which did you expect?
Would you please attach the input scripts and logs?

> Better convergence of Poisson solver, denser k-points and grid-points meshes
> give no improvement.
> We've tried to use gpaw-basis command and manual script for making tzp sets.
> So, we have
> two questions:
>
> 1)If we use command
>
> gpaw-basis -f PW91 --lpol=1 -t tzp Pt
>
> we get an error:
>
> File "/home/user/bin/gpaw-1.0.0/lib/python/gpaw/atom/all_electron.py" . line
> 779. in shoot
> dudrplus = 0.5 * (u[gtp + 1] - u[gtp - 1]) / dr[gtp]
> IndexError: index out of bounds
>
> But all works fine for PBE and RPBE functionals or other elements (for
> example, Pd).
>
> 2) If we use manual script, we get basis set twice as large as gpaw-basis
> set. As a consequence we've got
> slow calculations.

Again, please attach the script.

>
> How can we resolve problem with gpaw-basis command and what's the difference
> between gpaw-basis
> and manual script basis set generation?

gpaw-basis is a limited interface.  If you write a Python script to
generate the basis, you get much more flexibility.  This may in the
end be what you are looking after, if gpaw-basis does not serve.

Best regards
Ask

>
> Best regards,
>
> Alex
>
>
>
>
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