Thank's for the report and fix.
Actually, in the UG it still says: ZZ is read with f5.1, but this is
outdated and in the code it reads 10 digits for Z (at least in those
programs where I checked it).
If you also want to display correctly it in the structeditor, you need
to change line 154 of struct.pl and read z with 10 digits instead of 5.
$s_zz[$i] = substr($_,56,10);
Regards
On 05/25/2016 11:41 AM, Fecher, Gerhard wrote:
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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