[gpaw-users] LCAO basis sets generation

[Александр Романов]

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.
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.

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

Best regards,

Alex
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