[Wien] Solved ?? Issue in W2Web StructGen

[Fecher, Gerhard]

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
________________________________________
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