[Wien] about P63/mmc

[Michael Gurnett]

I myself us Vics-2 which is very good along with xcrysden and atomeye (which 
I feel makes the best images). We also own Balsac, but I haven't used it 
much.

I know along time ago that Peter unfortuantly doesn't have the time to 
improve structgen, which I feel is one of Wien2k weaker components. It would 
be nice with a graphical interface which made thing like cuting slabs easy. 
Also I think that when doing supercell calculations it would be nice if it 
was easy to simple insert additional geometry into the slab as in do a 
calculation in which the the slab is created with say 3 unit cells in the z 
direction, allow for the reconstruction on the surface, and then be easily 
able to insert a unit cell more into the structure and recalculate to check 
for convergance.


Michael
----- Original Message ----- 
From: "Martin Kroeker" <martin at ruby.chemie.uni-freiburg.de>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, August 18, 2005 3:27 PM
Subject: [Wien] about P63/mmc


> Travis Sefzik wrote:
>>I also use XCrysDen, which is extremely helpful as it is the only
>>program that I know of that reads in .struct files (well, the only
>>that I know of that is free).
>
> The new release of our free, cross-platform program DRAWxtl
> (http://www.lwfinger.net/drawxtl) is also able to read .struct files (and
> electron density too, if it is written in the format of the lapw53D
> program that Florent Boucher posted to this list in March).
>
> Also Izumi's VENUS package
> http://homepage.mac.com/fujioizumi/visualization/VENUS.html
> comes to mind.
>
> Perhaps a list of such programs, both freeware and commercial, could
> be added to the FAQ ?
>
> Martin
> -- 
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet 
> Freiburg
>
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