[Wien] min force

Jack London yshzhang88 at yahoo.com
Wed Aug 18 11:13:33 CEST 2004


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



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