My "guidelines where "incomplete". Since we always calculate these quantitites spin-polarized (even in your non-polarized calculation), you get only the spin-up laplacian into this file. Of course, spin-dn is the same in your case and twice the spin-up laplacian gives the total laplacian.
Regards > I followed the "guide" you gave me a while back here on the mailing list: > > >You can use lapw0. In case.in0 specify as option 36 (instead if 13) > >and put R2V instead of NR2V. > > > >(See vxclm2.f in SRC_lapw0) > > > > I did my (non-spinpolarized) SCF run as usual and then modified in0 > to use option 36 and r2v instead of the defaults. > >> In lapw0 everything is done spin-polarized, even in a non-spinpolarized >> calculation and one has to add spin-up and dn laplacians to get the >> total. > > I obtain one r2v file and in my working dir I do not see any > files indicating an "up/down" output. So I followed your "old" advice > > > >The file case.r2v contains the laplacian in the same functional form as > >the density or the potential is usually stored. Thus you can use this file > >instead of case.clmval and plot the Laplacian with x lapw5 > >(you need to cp case.r2v case.clmval before running lapw5). > > and used the r2v file "as it is" to plot nabla**2. > >> I guess the rest is ok. The normalization of clmsum and clmval files are >> different (only inside the spheres!), this explains the factor sqrt(4pi), >> but the r2v file has the "clmval" normalization. > > Thank you for clarifying this. I will do some further tests and try to > find out > what is causing the deviations I observe - I do not see a mistake in > my "procedure", yet. > > > regards > > Georg Eickerling > > >> >> Dr. Georg Eickerling schrieb: >>> Dear WIEN users, >>> >>> I have a question concerning the use of LAPW5 to calculate the Laplacian >>> of the Density on a grid. >>> >>> Using lapw0 [WIEN2k_08.1 (Release 14/12/2007)] I can obtain an r2v file >>> containing the information >>> about the Laplacian and copying the r2v to clmval I can use lapw5 to >>> obtain grid files. >>> >>> I specify atomic units in the lapw5 input to keep WIEN from applying >>> some conversion factors from >>> e bohr-3 to e A-3 which would be useless in this case and in addition I >>> specify the keyword VAL. >>> >>> This works all well and the plots in XCrysden look resonable but >>> comparing the absolute values from WIEN >>> to those obtained by experiment WIEN gives results which are too small >>> by something close to a factor of 2 >>> (which seems not to be "real" as the topological parameters obtained >>> by WIEN's aim at the bond critical >>> points are VERY close to the experimental values). >>> >>> In lapw5 I can specify "TOT" of "VAL" for the "normalization" which >>> results in a division by a factor Sqrt(4Pi) in the >>> case of using "TOT". My first (general) question is: What is the reason >>> for this additional factor for the total density? >>> >>> Any then the second question: What would be the "proper" way to obtain >>> the Laplacian in atomic units with LAPW5, >>> should I use VAL or TOT or is there some other normalization/unit >>> conversion I would have to do? >>> >>> Thanks in advance for any help! >>> >>> Georg Eickerling >>> >>> >>> >>> > > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------