[gpaw-users] gpaw setup generation

[Ville Mäkinen]

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?

Cheers,
Ville

2011/4/14 Marcin Dulak <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>
>>
>> PhD student,
>> University of Jyväskylä, Department of Physics
>> ----------------------------------------------
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
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>> gpaw-users at listserv.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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