[Wien] A quick question about the force convergence (Laurence Marks)

[Laurence Marks]

There is a difference between the two. Both use the TOLF number in
case.inM, see 8.13.3 in the UG. Port stops when the forces on all the atoms
are smaller than this. MSR1a stops when all the pseudo-forces are less than
this for three consecutive scf iterations. With MSR1a the script may change
TOLF depending upon the -fc parameter although I am not certain. With Port
you have to set it yourself.

Note, because of how MSR1a works when it switches to MSR1 for the final few
iterations, the forces can rise slightly, i.e. the pseudo-forces are
normally smaller than the true forces.

______________________________
Laurence Marks
Dept Mat Sci & Eng
Northwestern University
www.numis.northwestern.edu
847 491 3996
On Jan 26, 2014 9:01 PM, "Hu, Wenhao" <wenhao-hu at uiowa.edu> wrote:

>   Dear professor Laurence:
>
> Thank you for your reply. I used MSR1a mode in my calculation. BTW, I didn't know that there's a difference in the force convergence between  PORT and MSR1a. If possible, could you tell me about it as well?
>
> Best regards,
>
> Wenhao
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140126/1dc66676/attachment.htm>