[Wien] Poisson and clmsum

Thu Nov 24 10:38:18 CET 2016

Laurence Marks:
Thanks for comments. I use w2web where i click on lcore and dstart. "RMTCheck" occurs in the script SRC/x_lapw, but i'm unaware of its use.

Observations:
the harmonic vcoul and the radially extended vcoul_asa are perfectly continuous for C, O, and Ru;
the harmonic clmsum and the radially extended clmsum_asa have kinks for C and O but is perfectly continuous for Ru.

Provisionally i extrapolate rho4pir2 by one radial mesh at the kink and shift the LM expanded Fourier series to approximate continuity. Thanks for the discussion.

John Rundgren
Department of Theoretical Physics, KTH Royal Institute of Technology
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <L-marks at northwestern.edu>
Sent: Wednesday, November 23, 2016 10:16 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Poisson and clmsum

The normal way the core density is generated by lcore is only within the Muffin tins. If the file .lcore is present the core density outside the Muffin tins is approximated using dstart. It should be in the User Guide.

If the core density noticeably spills out of the Muffin tins during init, the file .lcore is created automatically. Otherwise it is up to the user.

N.B., there may also be small discontinuities since neither the LM expansion in the RMTs nor the PWs are complete. Increasing RKMAX won't make the LM expansion better.

N.N.B., the unsupported utility RMTCheck can be used to look at the discontinuities.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A

On Nov 23, 2016 01:45, "Georg Eickerling" <georg.eickerling at physik.uni-augsburg.de<mailto:georg.eickerling at physik.uni-augsburg.de>> wrote:
Dear Wien users,

now I have to join this thread, because this last piece of information sounds
interesting also to me.

I am doing topological analyses of electron densities/Laplacians via WIEN2k and the
discontinuities at the MT radii spoil basically any nabla² rho(r) map
one tries to make with WIEN2k. I have tried many things (large RKMAX, lmax, APW vs. LAPW)
but tiny steps at the MT boundary remain in rho(r) and therefore in all its derivatives.
The information about generating a ".lcore" file is new to me - what does this file actually do
if it exists and when should it be generated, already for the init or the scf step?

best regards

Georg Eickerling

On 11/22/2016 07:51 PM, Laurence Marks wrote:
> N.B., there can also be a discontinuity in the charge (small) due to the
> tails of the core states which can be eliminated by doing "touch .lcore".
>
> On Mon, Nov 21, 2016 at 8:36 AM, Laurence Marks <L-marks at northwestern.edu<mailto:L-marks at northwestern.edu>>
> wrote:
>
>> APW+lo methods have a step in the gradient of the density at the RMT. To
>> avoid this use a lapw basis set: to reduce it increase RKMAX.
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<http://www.cfw.org/100-percent>
>> Co-Editor, Acta Cryst A
>>
>>
>> On Nov 21, 2016 07:39, "John Rundgren" <jru at kth.se<mailto:jru at kth.se>> wrote:
>>
>>> Dear Peter Blaha and Gavin Abo,
>>>
>>> Non-overlapping muffin-tin spheres are used by WIEN2k and my LEED program
>>> eeasisss (Elastic Electron-Atom Scattering in Solids and Surface Slabs).
>>> But RMT(setrmt_lapw) is not automatically the best choice for
>>> RMT(eeasisss). LEED touching radii of atoms depend on exchange-correlation
>>> interaction between crystal electron gas (the WIEN2k electrons) and an
>>> incident LEED electron (energy 20-500 eV).
>>>
>>> This is a N+1 electron scattering situation, where "N" signifies the
>>> WIEN2k electrons and "1" an alien LEED electron.
>>>
>>> W2k can be reconciled with LEED using an atomic sphere approximation
>>> (ASA) extending into the Fourier expansion realm of W2k. A while ago you
>>> (P.B. and G.A.) suggested an ASA routine, in which I now use Poisson
>>> differentiation of vcoul_ASA in order to obtain clmsum_ASA. I consider the
>>> case LM=(0,0), sufficient for current LEED.
>>>
>>> The considered structure is a supercell = a surface slab 15 layers thick,
>>> where layers 1-2 and 14-15 are C-O and O-C, respectively. Mirror symmetry
>>> about layer 8. At the C-O layers vcoul_ASA(0,0) is continuous across the
>>> RMT radius, but clmsum_ASA(0,0) versus radius shows a step of the order of
>>> 10%.
>>>
>>> Is the step k-point dependent? It does not seem so. With 16 and 48
>>> k-points the clmsum_ASA(0,0) steps are preserved within 6 digits.
>>>
>>> I shall be glad to supply the code. When the described numerical error is
>>> fixed, WIEN2k and eeasisss can be re-run self-consistently within the model
>>> of non-overlapping muffin-tin atoms.
>>>
>>> Regards,
>>> John Rundgren
>>>
>>> KTH
>>>
>>>
>>>
>>>
>
>
>
>
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--
============================
PD Dr. Georg Eickerling
Universität Augsburg
Institut für Physik
Lehrstuhl für Chemische Physik und Materialwissenschaften
Universitätsstr. 1
86159 Augsburg

E-Mail: georg.eickerling at physik.uni-augsburg.de<mailto:georg.eickerling at physik.uni-augsburg.de>
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