[Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

[Elias Assmann]

On 06/10/2013 03:08 PM, Oleg Rubel wrote:
> The documentation says that you need *.xsf 3D electron density file as
> an input. According to the post
> (http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html)
> there is a way to save precalculated el. density via XCRYSDEN.

Let me mention two things that may help if you want to automate xsf 
creation:


(1) It is not very difficult to script XCrysDen using tcl.  I attach a 
script that I once put together to calculate densities and save them in 
an xsf file semi-automatically (caveat: I had never seen a line of tcl 
before I wrote this).

If I recall correctly (it has been a while), you have to run it as 
‘xcrysden --script wien_density.tcl’.  I think the main reason for me to 
write this (except to start several similar jobs in a simple fashion) 
was that it would run in the background while I continued to use the 
computer.  The problem with vanilla XCrysDen in this regard is that it 
does an update of its status bar every time a ‘lapw5’ process finishes; 
the status window comes into the foreground, and what is worse, if you 
happen to click on a different window at the wrong time, XCrysDen gets 
confused and stops the whole process.  At least, it happens that way on 
my computer.

XCrysDen also includes some tcl scripts in ‘examples/Scripting’.


(2) ‘xsf’ is not a very complicated format.  You could also build your 
xsf file “by hand”.  Maybe ‘wplot2xsf.py’ (distributed as part of 
wien2wannier, <http://www.wien2k.at/reg_user/unsupported/wien2wannier/>) 
can help as a template.


HTH,

	Elias

-------------- next part --------------
A non-text attachment was scrubbed...
Name: wien_density.tcl
Type: text/x-tcl
Size: 12020 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130620/d0e0e39a/attachment.tcl>