[Wien] xcrysden installed but not able to integrate with wien2k interface

[Ashwani Kumar]

Hi,
i have installed xcrysden and know there some changes required in "TOP
DIRECTORY" to integrate it into wien2k user interface. I tried changing it
but remain unsuccessful. Browsed threads for the same problem, found plenty
in wien2k mailing list but still could not understand how to do it. I am
using xcrysden offline. Please help with this.

thanks,
Ashwani Kumar

[Gavin Abo]

Sure, you can manually add/edit XCRYSDEN_TOPDIR according to the
XCrySDen website:

http://www.xcrysden.org/doc/install.html

However, I installed XCrySDen on Fedora 28 starting with step 8 at

http://www.democritos.it/pipermail/xcrysden/2015-March/001697.html

and it installed just fine for me.  The ./xcConfigure.sh step was still
able to automatically setup the XCrySDen environmental variables like
XCRYSDEN_TOPDIR.

The w2web was running before I installed XCrySDen such that "view
structure" was not working in w2web.  However, it started working fine
after following previous advise in the mailing list to kill and restart
w2web:

https://www.mail-archive.com/***@zeus.theochem.tuwien.ac.at/msg11246.html
https://www.mail-archive.com/***@zeus.theochem.tuwien.ac.at/msg01987.html
https://www.mail-archive.com/***@zeus.theochem.tuwien.ac.at/msg04236.html

To use w2web offline, the system's hostname can be set to [
https://en.wikipedia.org/wiki/Localhost ]: localhost

Post by Ashwani Kumar
Hi,
i have installed xcrysden and know there some changes required in "TOP
DIRECTORY" to integrate it into wien2k user interface. I tried
changing it but remain unsuccessful. Browsed threads for the same
problem, found plenty in wien2k mailing list but still could not
understand how to do it.  I am using xcrysden offline. Please help
with this.
thanks,
Ashwani Kumar

[Ashwani Kumar]

Hi,
i am working with wien2k exercises (downloaded from wien2k websites) before
i proceed with my problem of interest (SrTiO3) to be comfirtable with flags
and options available in the code. I have observed the wien2k18.2 results
are not exactly same as mentioned in wien exercise ppt.
Recently i was practising to find out EFG of Indium ("EFG switch" document
from WIEN2K website, by Dr. Cottenier). When analysed case.scf for EFG, it
was found to be double of that reported in the document. Some values in
case.scf file are also different from the values mentioned in document.
Observed same problem earlier for TiN example (from wien exercises), i was
not getting the same Ti-d plot / difference density plot despite having
same DOS (same as mentioned in exercise ppt ).

There is constant warning appearing in every calculation " singalling error
: IEEE ......"

I will try to repeat some of the examples at wien2k17 version but please
help me to understand what could have gone wrong in the calculation.

thanks and regards.
A. Kumar

Hi,
I was working with Wien2k exercise of TiN. I already mentioned in previous
thread that there are some changes which was observed in analysis of the
SCF files (Please see the attached file :exercise TiN, comparison with the
wien exercise ppt). But when DOS are plotted , they seemed tto be exactly
same (attached file : TiN exer2, TiN exer3). Is this seems to be ok .
I tried to re-produce Ti-d band countour plot as shown in wien exercise
ppt but could not produce it. May be i am not getting the right answer.
Your help will be highly appreciated.
thanks ,
Ashwani kumar

[Ashwani Kumar]

Hi,
i am working with wien2k exercises (downloaded from wien2k websites) before
i proceed with my problem of interest (SrTiO3) to be comfirtable with flags
and options available in the code. I have observed the wien2k18.2 results
are not exactly same as mentioned in wien exercise ppt.
Recently i was practising to find out EFG of Indium ("EFG switch" document
from WIEN2K website, by Dr. Cottenier). When analysed case.scf for EFG, it
was found to be double of that reported in the document. Some values in
case.scf file are also different from the values mentioned in document.
Observed same problem earlier for TiN example (from wien exercises), i was
not getting the same Ti-d plot / difference density plot despite having
same DOS (same as mentioned in exercise ppt ).

There is constant warning appearing in every calculation " singalling error
: IEEE ......"

I will try to repeat some of the examples at wien2k17 version but please
help me to understand what could have gone wrong in the calculation.

thanks and regards.
A. Kumar