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-ma...@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 >> Co-Editor, Acta Cryst A >> >> >> On Nov 21, 2016 07:39, "John Rundgren" <j...@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 >>> >>> >>> >>> > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://email@example.com/index.html > -- ============================ PD Dr. Georg Eickerling Universität Augsburg Institut für Physik Lehrstuhl für Chemische Physik und Materialwissenschaften Universitätsstr. 1 86159 Augsburg E-Mail: georg.eickerl...@physik.uni-augsburg.de Phone: +49-821-598-3362 FAX: +49-821-598-3227 WWW: http://www.physik.uni-augsburg.de/cpm/ ===================================================== _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html