[Wien] min force
L. D. Marks
L-marks at northwestern.edu
Thu Aug 19 04:44:02 CEST 2004
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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-----------------------------------------------
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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