[CPMD-list] Energy variations for calculations with torsional constraints

[Veronique Van Speybroeck]

Hi,

I have done some calculations in which one parameter was kept fixed 
during the calculation, i.e. one torsional angle.  The output seems 
strange to me : At the end of the calculation I get GNMAX values that 
are still quite large :
3.153175E-02 [2.75E-06]
The output file is attached together with the inputfile.  
Are these results physical?

Thanks

Veronique

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Dr. ir. Van Speybroeck Veronique
Laboratorium voor Theoretische Fysica
Universiteit Gent
Proeftuinstraat 86
9000 Gent
Tel +32-9-264.65.58  GSM : +32/474/259767
Fax +32-9-264.65.60
email : veronique.vanspeybroeck at ugent.be
http://inwfaxp2.ugent.be /~web/onderzoek/proj_3.html
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