[Wien] min force
WANG YX
wang.yuanxu at nims.go.jp
Thu Aug 19 02:15:43 CEST 2004
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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