[Wien] Several (minor) bug fixes

[Peter Blaha]

Thank you very much for your report and the precise analysis + fixes.

> *) SRC_w2web/htdocs/usersguide is a symlink to
> /area51/WIEN2k_11/SRC_usersguide_html, which I guess on most systems
> doesn't exist. Instead, I recommend turning it into a relative symlink
> to ../../SRC_usersguide_html.

This must be because you probably got a local tar file (from me), instead
of the version on the web, which should be expanded using  "expand_lapw".
If you install the web-version and use expand_lapw, it should remove any
existing link and set it properly to your environment.


> *) When using the program qtl, it opens the file case.in1c to see if it
> is non-empty (in which case it performs complex calculations). This,
> however, _produces_ case.in1c if it doesn't exist, which then causes
> problems in w2web as there the _existance_ of case.in1c is enough to let
> it switch to complex calculations. I worked around this by modifying the
> `x` script to remove the created case.in1c when qtl finishes if the file
> had not existed before. [patch in WIEN2k_BUGS.diff]

A very inconvenient bug indeed. I've fixed it differently, not providing
this line "7" if we do not have a complex case.

All other fixes I've taken from you. They should appear corrected in the next release of WIEN2k.
>
> *) When the environment variable XCRYSDEN_TOPDIR is set, the item "[
> view structure ]" appears in the navigation menu of w2web. However, the
> actual content of XCRYSDEN_TOPDIR is ignored when launching xcrysden
> (i.e., it is assumed that xcrysden is in the PATH) [patch in
> WIEN2k_BUGS.diff]
>
> *) There is a <br> missing in the navigation bar of w2web, causing
> "[Execution>>]" to be printed next to the logo (depending on the frame
> size) [patch in WIEN2k_BUGS.diff]
>
> *) When using TELNES.3 with spin-polarized calculations, the output
> files of `broadening` have no spin-dependent suffix. This results in (a)
> output files getting overwritten and (b) plotting doesn't work. This is
> fixed in the x script by modifying the broadening.def creation code
> [patch in TELNES3_BUGS.diff]
>
> *) For spin-polarized calculations, telnes produces files
> case.outputelnesup / case.outputelnesdn. However, the web interface
> erroneously looks for case.outputelnes. [patch in TELNES3_BUGS.diff]
>
> *) There is a typo in the TELNES.3 web interface, causing the word
> "lambda" to appear instead of the greek symbol that is used elsewhere.
> [patch in TELNES3_BUGS.diff]
>
> *) In the output of telnes, there is a line saying "lattice angles in
> degrees", when afterwards they are given in rad. [patch in
> TELNES3_BUGS.diff]
>
> Hope this helps,
> Stefan
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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