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Re^2: How to freeze rotation of the atoms frozen with IFRZAT keyword


Dear Alex,

Thanks for your reply.
Concerning my question, I would use the keyword IFREEZ to completely
freeze the atoms, however when I do so the geometry optimization stops
after a few steps with the error that the gradient is beyond the maximum.
During these few steps the optimization procedure somehow leads to
increasing the gradient instead of decreasing it. Do you have an idea
why this happens and how one can cure this.

Best wishes,

On Sun Jan 17 '16 5:26pm, Alex Granovsky wrote
>Dear Evgeniy,

>no, this is impossible.

>Kind regards,
>On Thu Jan 14 '16 7:51pm, GrEv wrote
>>Dear All,

>>I would like to freeze atoms completely, avoiding use of the keyword IFREEZ.
>>There is the keyword IFRZAT, which freezes all the distances between
>>the specified atoms. However, the atoms frozen with IFRZAT still can rotate as a whole
>>with respect to the other atoms. I am wondering how one can suppress also
>>this degree of freedom. (For example, one could freeze the distance from the origin to
>>the atoms specified in IFRZAT. Is that possible?)

>>Many thanks!


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