[Wien] min force

L. D. Marks L-marks at northwestern.edu
Fri Aug 20 11:02:33 CEST 2004 

Only mini.

Remember, without case.outputM nobody can diagnose your problem.

On Fri, 20 Aug 2004, WANG YX wrote:

> Dear L. D. Marks,
>
> 	Even if i recompile "mini", the force on atom still large.
>     I should recompile all programm or only mini?
>
>
> Best
> WANG YX
> wang.yuanxu at nims.go.jp
> 2004-08-20
>
>
> ======= 2004-08-19 11:44:02 you wrote=======
>
> >I recomment
> >PORT XYZ (your choice)
> >1 1 1 1
> >
> >On Thu, 19 Aug 2004, WANG YX wrote:
> >
> >> Dear L. D. Marks,
> >>
> >> 	After recompile SRC_mini,
> >> the PORT option should be
> >> PORT 0.1
> >> 1 1 1 1
> >>
> >> or
> >>
> >> PORT 0.1
> >> 0.1 0.1 0.1 0.6 ?
> >>
> >> Best
> >> WANG YX
> >> wang.yuanxu at nims.go.jp
> >> 2004-08-19
> >>
> >>
> >> ======= 2004-08-18 20:26:36 you wrote=======
> >>
> >> >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
> >> >-----------------------------------------------
> >> >
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> >>
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> >>
> >>
> >>
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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
> >-----------------------------------------------
> >
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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
-----------------------------------------------

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