[gpaw-users] gpaw setup generation

[Marcin Dulak]

Hi,

Ville Mäkinen wrote:
> Hey, in the latest GPAW-version, in the file atom/configuration.py, 
> the place of the Hf-state n=4,l=3 has been changed to after the state 
> n=5,l=1. This seems not to work, but changing it back to as suggested 
> in the link below works. Has it been changed for some good reason or 
> is it ok to change it back?
there is a misunderstanding here:
the order of states in Hf has not changed for years (compare the latest 
version with the 0.4 release 
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/atom/configurations.py?rev=2734).
When the Hf setup is tested and we decide to include it in the 
gpaw-setups tar file, we will have to change the order of states, or 
maybe make the generator more flexible to accept such configurations.
For the moment please use a locally modified copy of gpaw.

Best regards,

Marcin

>
> Cheers,
> Ville
>
> 2011/4/14 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk 
> <mailto:Marcin.Dulak at fysik.dtu.dk>>
>
>     Hi,
>
>     please have a look at
>     https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2011-March/000737.html
>     The parameters for Hf are reported there, and the question of
>     electronic core/valence configuration addressed there.
>     Please try first to use that one, test it and report any problems.
>     Note that simple bulk results will be probably OK, it's when
>     combining with other elements (like O, N, ..) where setups
>     sometimes fail.
>     Please contact Ulrik - he is also testing Hf currently (continuing
>     discussion on gpaw-users).
>
>     Best regards,
>
>     Marcin
>
>
>     Ville Mäkinen wrote:
>
>         Dear GPAW users,
>
>         we are interested in performing GPAW calculations with
>         Hafnium. Currently there are no ready setups for this element
>         so we decided to try to generate it ourselves. There are some
>         questions that we could not find answers from the gpaw wiki page.
>
>         1. The electronic configuration of Hafnium is
>         [Xe],4f14,5d2,6s2. Is there any way to say whether the
>         4f-electrons should be included in the valence states or not?
>
>         2. We generated the setup with both 4 and 18 valence
>         electrons. Trying to perform an actual GPAW calculation with
>         18-valence -version raises an exception
>
>         ...
>            T_Lqp = self.calculate_T_Lqp(lcut, nq, _np, nj, jlL_i)
>         File
>         "/fs/local/linux26_x86_64/appl/nano/gpaw/0.6/lib/python/gpaw/setup.py",
>         line 804, in
>          calculate_T_Lqp
>            T_Lqp[:, q, p] = G_LLL[L1, L2, :Lcut]
>         ValueError: shape mismatch: objects cannot be broadcast to a
>         single shape
>
>         This happens at least with gpaw version 0.6.5150 and
>         svn-version 0.8.0.7944. Do you think this is a bug or is there
>         some upper limit for the number of valence electrons?
>
>         3. Choosing the cutting radii for the valence states is a bit
>         unclear. On some elements the different orbitals have very
>         different radii whereas on some others they are all the same.
>         Is there any rule of thumb how to choose them, or simply by
>         trial and error?
>
>     i would say trial and error.
>
>
>         4. One question concerning the convergence tests. The
>         spin-paired isolated atom energy approaches zero as h -> 0,
>         but why does the dimer energy behave in the same way? My first
>         thought was that it should converge to the "real" dimer
>         bonding energy instead.
>
>     when calculating a dimer you need to make sure that you have the
>     right electronic state, no fractional occupancies (set width=0),
>     the box is large enough; the same holds for the isolated atom.
>     You need also accurate reference DFT results to compare to.
>
>
>         Best regards
>         ----------------------------------------------
>         Ville Mäkinen
>         ville.p.makinen at jyu.fi <mailto:ville.p.makinen at jyu.fi>
>         <mailto:ville.p.makinen at jyu.fi <mailto:ville.p.makinen at jyu.fi>>
>
>         PhD student,
>         University of Jyväskylä, Department of Physics
>         ----------------------------------------------
>         ------------------------------------------------------------------------
>
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>
>
>     -- 
>     ***********************************
>
>     Marcin Dulak
>     Technical University of Denmark
>     Department of Physics
>     Building 307, Room 229
>     DK-2800 Kongens Lyngby
>     Denmark
>     Tel.: (+45) 4525 3157 <tel:%28%2B45%29%204525%203157>
>     Fax.: (+45) 4593 2399 <tel:%28%2B45%29%204593%202399>
>     email: Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>
>
>     ***********************************
>
>

-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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