Dear All,

The key FILE is not recognized by adf. This is a bug.
As far as we know this bug exists only for the key FILE.
It will be fixed in the next (sub-)release.
(If you have the source code I can show you how to fix it).

Best regards,
Erik van Lenthe
----------------------------------------------------------------------
Dr. Erik van Lenthe, Scientific Computing & Modelling NV
Vrije Universiteit, Theoretische Chemie, De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
Phone: +31 20 44 47625 FAX: +31 20 44 47629
e-mail: vanlenthe@scm.com WWW: http://www.scm.com
----------------------------------------------------------------------

Masroor Ahmad wrote:

> Dear list,
> I'm encountering a problem with newly installed version 2004.
> Create runs go fine, but with final molecular run adf is always aborted .
>
> a section of my input looks like: (following,in square brackets)
>
> [geometry
> optim Internal
> converge E=1e-6 Grad=7.0e-6 Rad=0.00005
> Iterations 250
> end
> charge +3
> fragments
> N t21.N
> C t21.C
> O t21.O
> V t21.V
> H t21.H
> end
> integration 4.0 4.0 7.0
> file xyz hpo.xyz0
> xc
> gga becke perdew
> end
> vectorLength 256
> maxmemoryUsage 1700]
>
> It aborted with error message while echoing the original input (full
> relevent output reproduced at the end of this message)
> Apparently it was with INTEGRATION key, as it said :-
>
> Messages:
> =========
> integration 4.0 4.0 7.0
> NAME NOT RECOGNIZED:INTEGRATION
> FILE
> FILECOULOMB
>
> but when I commented out INTEGRATION key to cxheck, program halted at
> another point now complaining:
>
>
> Messages:
> =========
> charge +3
> NAME NOT RECOGNIZED:CHARGE
> FILE
> FILECOULOMB
>
> More curiously problem still persisted when I tried some past inputs
> which were earlier successfully ran with ADF2003.
>
> Any clue?? Sorry for so much detail if it was unnecessary and thanks
> in advance.
>
Received on 2004-06-08 17:33:31