Hallo Peter, or whoelse takes care on W2Web Here the place were the format might be changed:
It appears in line 329 of struct.pl in folder ..../SRC_w2web/libs print STRUCT sprintf "%-2s%-8s%-5s%5i%-5s%10.8f%-5s%10.4f%-5s%5.1f\n", $s_name[$i],$s_nameadd[$i]," NPT=",$s_npt[$i]," R0=",$s_ro[$i]," RMT=",$s_rmt[$i]," Z:",$s_zz[$i]; ^^ change here the format for Z ($s_zz[$i]) should be changed from 5.1 to 6.2 (or 7.3) such that the line starts with print STRUCT sprintf "%-2s%-8s%-5s%5i%-5s%10.8f%-5s%10.4f%-5s%6.2f\n",............................etc. ^^ here changed (with %7.3f only two digits are shown in structgen of w2web even if 3 are written to the struct file, however, for me and may be for most applications of VCA 2 digits are fine) 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 Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Dear Peter, while preparing a VCA calculation I found a small issue with the structure generator in W2Web: when saving the structure, Z was rounded to one digit after dot. Example Z=26.25 was saved as 26.2 Z=26.75 was saved as 26.8 editing the file after saving from the struct gen, the correct two digit Z was kept throughout the initialisation and scf. (indeed, this issue was similar for other Z) Probably this is a format issue, that should to be changed in some subroutine(s). 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 Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ _______________________________________________ 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