Dear Peter, I have a question about the units of the density when preparing 3d density plots with prepare_xsf_lapw or 3ddens. For tests, I summed up the densities on a 201^3 mesh taken from the produced xsf files and received very different results. (see below). Indeed, I did not expect absolutely correct values for the number of electrons, but the values of the sums from prepare_xsf are larger and those from 3ddens are significantly lower. Therefore, I wonder which units are used (e-/A^3 ?).
I used a simple cubic structure with 8 atoms and total 332 or 52 valence electrons. The results for a meshsize of about 0.02 A (201^3 points, dV=0.000008A^3) are after summation approximately: - prepare_xsf tot=394.3 val=76.35 (was used with ANG) - 3ddens tot=58.4 val=11.3 the ratio tot/val is equal for the two methods. both, the tot and val, values from prepare_xsf are about 6.7 times larger compared to those from 3ddens. What I try is to calculate the similarity of electron distributions. For this I do not need the absolute values and so far the summations that I need are independent on the method after normalisation as also seen from the tot/val ratio. (Actually this was a test, and indeed, the core electrons used in tot are localised closer to the nuclei and one may not hit all of them completely.) Just a remark: I realized that prepare_xsf produced some thousand files that are not removed with clean_lapw, is it possible to open all those files (*.def etc.) in the script (under def_write_XXX) and may be at other places as SCRATCH instead of UNKNOWN, such that they are deleted automatically after each run? Sometimes it would be helpful if clean_lapw did not only delete all large but also all empty files, or are some empty files (e.g. after scf) still needed later? e.g. using (maybe with an additional switch -e): find . -type f -size 0 -delete find . -type f -empty -delete rm -rf $(find . -maxdepth 10 -type f -empty) or something similar ? (Indeed, one can change clean_lapw every year by oneself ;-)) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz _______________________________________ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html