[Wien] Mini stop

[Michael Gurnett]

I don't know if this helps, but I had the same problem. I was able to fix it 

by first running an scf cycle using the in1new option. This worked for me.

Hope it helps

Michael


-----Original Message-----
From: Leonardo Pisani <pisani at itp.uni-frankfurt.de>
To: <wien at zeus.theochem.tuwien.ac.at>
Date: Tue, 21 Sep 2004 10:36:25 +0200
Subject: [Wien] Mini stop

> Dear Wien user,
> 
> can anyone tell me which kind of situation should I expect when the 
> minimization stops after completing the scf calculation for a certain 
> structure  while the forces are still greater than tolf specified  in
> .inM , 
> and no error message is produced.
> 
> Thank you, 
> Leonardo Pisani
> 
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