:45, Georg Eickerling wrote:
Date: Wed, 23 Nov 2016 08:45:30
From: Georg Eickerling
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Poisson and clmsum
Dear Wien users,
now I have to join this thread, because this last piece of information
of Theoretical Physics, KTH Royal Institute of Technology
From: Wien on behalf of Laurence
Marks
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 b
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 f
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
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
wrote:
> APW+lo methods have a step in the gradient of the density at the RMT. To
> avoid this use a
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.nor
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