[Wien] some elnes scripts

[Jorissen Kevin]

Hello Michael,

I'll help you out in one or two days - I'm abroad now, and first have to get to the scripts myself ...
I seem to remember it should just skip atoms without template file and go on with the other ones.
The tel.for should be compiled (use any fortran compiler, eg ifc tel.for -o tel, and put tel in some folder included in your path).

I'll look at your question on more detail one of these days,

take care,

Kevin.


-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at on behalf of Michael Frotscher
Sent: Mon 8/30/2004 1:15 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] some elnes scripts
 
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Dear Kevin,

> Hi, here are the scripts mentioned a few days ago.  

I haven't used those some time now and am trying to get them back to work as a 
colleague of mine is doing some elnes-calculations.

We have a cell with several Boron, Beryllium and Carbon atoms, but are 
interested in the summarized elnes of Boron alone. So we set up an input file 
for the Boron atoms and ran elnesofunitcell. It ran successfully, calculating 
the elnes for each of our Boron atoms and complaining about no template for 
the others. However, at the end we got "lst: Subscript out of range". Is this 
to worry about?

According to your instructions we now tried to run sumelnesses, which 
terminated with "tel: Command not found". There is a script called "tel.for", 
but I am not sure what it is for or in what language it is written.

Do you know what we are missing here?

sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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