[Wien] min force

[L. D. Marks]

Go to the file drmngwien.f in SRC_mini. About on line 55 (not sure of the
exact number in the version you are using) you'll see:

!       X convergence tolerance, needs to be > eps in position test
        V(33)=2d-4

Change this to read
	V(33)=2d-6

Then recompile.


On Wed, 18 Aug 2004, Jack London wrote:

> Dear Laurence
>
> I also meet a similar problem.
>
> (1).
> When I use
>
> port 5
> 0.3 0.3 0.3 0.5
> to minimize the 9 layer Pd(117) slab structure.
> It will generate following force:
>
> :FOR001: 1.ATOM  21.231  7.775  0.155  19.756
> :FOR001: 1.ATOM  21.230  7.611  0.150  19.818
> :FOR001: 1.ATOM  14.736  5.304  0.135  13.748
> :FOR001: 1.ATOM   5.597  0.440  0.244   5.574
> :FOR001: 1.ATOM   2.194 -2.164  0.301  -0.200
> :FOR001: 1.ATOM   4.510 -3.423  0.266  -2.925
> :FOR001: 1.ATOM   4.394 -2.303  0.267  -3.732
> :FOR001: 1.ATOM  19.178 -18.835 -1.223 -3.398
> :FOR001: 1.ATOM   3.361  -0.901  0.189 -3.232
>
> :FOR002: 2.ATOM   4.994  -3.314  0.159  3.732
> :FOR002: 2.ATOM   3.863  -2.554  0.161  2.894
> :FOR002: 2.ATOM   3.161  -2.371  0.093  2.089
> :FOR002: 2.ATOM   8.019   3.403  0.135  7.260
> :FOR002: 2.ATOM  10.365   5.999  0.182  8.451
> :FOR002: 2.ATOM   9.685   6.127  0.150  7.499
> :FOR002: 2.ATOM   7.703   4.984  0.139  5.872
> :FOR002: 2.ATOM  19.677  -4.706 -0.780  -19.090
> :FOR002: 2.ATOM   4.973   2.116  0.051   4.500
>
> >From the list, you will find there has a large
> osillation in the last two steps. and I find the final
> energy is not the smallest one.
>
> :ENE  : TOTAL ENERGY IN Ry =       -90846.456943
> :ENE  : TOTAL ENERGY IN Ry =       -90846.458053
> :ENE  : TOTAL ENERGY IN Ry =       -90846.462570
> :ENE  : TOTAL ENERGY IN Ry =       -90846.464534
> :ENE  : TOTAL ENERGY IN Ry =       -90846.465063
> :ENE  : TOTAL ENERGY IN Ry =       -90846.465315
> :ENE  : TOTAL ENERGY IN Ry =       -90846.465869
> :ENE  : TOTAL ENERGY IN Ry =       -90846.467873
> :ENE  : TOTAL ENERGY IN Ry =       -90846.466270
>
> so, I don't know which one is the best struct, the
> last  struct(the 9th step) or the 8th step struct?
>
> (2)
> Then I accepted you suggestion to use
>
> Port 5
> 1 1 1 0.5 (I didn't change ETA, it is ignored)
>
> The minimization is finished very fast. but, when it
> is finished, I found the force of some atoms didn't
> converge to 5.
>
> :FOR001: 1.ATOM  21.231  7.775  0.155  19.756
> :FOR001: 1.ATOM  17.812  6.300  0.170  16.660
> :FOR001: 1.ATOM   2.041  -2.019 0.267   0.130
> :FOR001: 1.ATOM   2.437  -1.672 0.267   -1.753
>
> :FOR002: 2.ATOM   4.994  -3.314  0.159   3.732
> :FOR002: 2.ATOM   4.724  -1.686  0.140   4.411
> :FOR002: 2.ATOM   7.990   5.264  0.134   6.009
> :FOR002: 2.ATOM   7.181   4.666  0.132   5.457
>
> :FOR003: 3.ATOM   13.149 -5.650  0.462  11.864
> :FOR003: 3.ATOM   10.121 -6.002  0.346   8.142
> :FOR003: 3.ATOM    7.462 -4.841 -0.377  -5.666
> :FOR003: 3.ATOM    4.980 -3.405 -0.366  -3.616
>
> :FOR004: 4.ATOM   13.336 -10.788  0.424 -7.828
> :FOR004: 4.ATOM   11.360  -8.509  0.384 -7.517
> :FOR004: 4.ATOM    5.720  1.453  -0.005 -5.532
> :FOR004: 4.ATOM    5.005  0.253  -0.005 -4.999
>
> and the energy is covergence very well:
> :ENE  : TOTAL ENERGY IN Ry =       -90846.456943
> :ENE  : TOTAL ENERGY IN Ry =       -90846.459866
> :ENE  : TOTAL ENERGY IN Ry =       -90846.465326
> :ENE  : TOTAL ENERGY IN Ry =       -90846.465850
>
> I checked the case.dayfile, it showed " stop forces
> small, minimization stopped". but in the case.outputM,
>
> someone is still active.
>
> force converg.:natom,i   2   3  0.5457D+01   5.0000
> Active
>
> I don't know if the minimization is really finished.
>
> I also attach case.outputM with this mail.
>
> Many Thanks
>
> Zhang
>
>
>
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-----------------------------------------------
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
-----------------------------------------------