[Wien] Solved ?? Issue in W2Web StructGen

[Peter Blaha]

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outdated and in the code it reads 10 digits for Z (at least in those 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
> ________________________________________
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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