[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
More information about the Wien
mailing list