[Wien] force in PORT

[L. D. Marks]

On Fri, 12 Nov 2004, Jack London wrote:

> Dear all
>
>
> In the file drmngwien.f in SRC_mini, I changed the
> line
>         V(33)=2d-4
> to read
> 	V(33)=2d-6
> and then recompile it.
	That should be fine. The 2d-4 number was in an earlier version and
was too large.
>
> when I relaxed surface with port method in case.inM
> (tolf: 5.0), sometime the force can't reach 5.0 but
> the code gave "coverged" information in case.outputM
> file.
>
> :FOR001:   1.ATOM  6.210  -4.106  -0.043  -4.658
> :FOR002:   2.ATOM  3.246  -0.866  -0.149  -3.125
> :FOR003:   3.ATOM  2.190  -1.992   0.046   0.909
> :FOR004:   4.ATOM  2.807  -0.425   0.120  -2.772
> :FOR005:   5.ATOM  3.807  -3.062  -0.015   2.262
> :FOR006:   6.ATOM  0.665  -0.122  -0.005  -0.654
> :FOR007:   7.ATOM  0.000  0.000   0.000   0.000
> :FOR008:   8.ATOM  3.244  3.213   0.072  -0.440
>
> Minimization Method: PORT
> force converg.:natom,i   1   1 -0.4289D+01   5.0000
> Converged
> force converg.:natom,i   1   2 -0.1281D+01   5.0000
> Converged
> force converg.:natom,i   1   3 -0.4658D+01   5.0000
> Converged
> ..........
	You've misread the :FOR lines. 6.210 is the total force for atom
1, (-4.106,-0.043,-4.658) the three components. Force convergence is done
on the components not the total force.
>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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