[Wien] optimised volume too large

[Chandrika]

Hi,
Thanks for the suggestion. Actually I have now identified the problem. It is 
due to the way I put the inputs in the structure file. When I changed that 
the problem resolved.
Best wishes to you,
Chandrika

From: "??" <baiyu1982 at ss.buaa.edu.cn>
To: <Wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, June 21, 2006 12:01 PM
Subject: Re: [Wien] optimised volume too large


> Normally in optimize caculation I always change the volume no
> larger than 10%, and maybe you change your volume too much.
> Or maybe you should do some mini caculation or geometry optimze.
> To get more optimized structrue.
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