[Wien] min force
WANG YX
wang.yuanxu at nims.go.jp
Fri Aug 20 03:22:46 CEST 2004
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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>
>-----------------------------------------------
>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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