[Wien] initso in w2web

[Peter Blaha]

Thanks for the report.

You may put the attached initso.pl into  $WIENROOT/SRC_w2web/htdocs/util
and I hope it fixes the problem.

Am 05.10.2010 18:55, schrieb Gerhard Fecher:
> may use the wrong in2c file if using initso_lapw from the w2web webinterface
> when the direction is not 0 0 1
>
> With "Prepare new input files" the new  in2_so is copied to in2c
>
> Afterwards if one has an initially non complex case
> the in2c seems to be overwritten by x kgen by a different version.
>
> It can be easily tested for bcc Fe using 001 and 111 as quantization axes. The LM in in2c will be the same after
> x kgen -so, but not the ones in the in2_so (I guess for bcc the 111 should have always the 43, 63 components)
>
> It does not appear if the initial case was already complex (in2c_so)
>
> This does also not appear if one uses directly (not from w2web) the initso_lapw script where the in2c is the same like in2_so.
>
> (I could not see from the pearlscript in the w2web utils folder where this comes from)
>
> Workarround may be to call the "Prepare new input files" another time after "x kgen -so"
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: initso.pl
Type: application/x-perl
Size: 6460 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101015/584aa8bb/attachment.pl>