[Wien] sign change in Mini
Jack London
yshzhang88 at yahoo.com
Mon Aug 16 18:02:17 CEST 2004
Dear all
Using "port" to minize 9 layers Pd(117) slab, I find
the force signs change from "positive" to "negtive" in
some step during the Minimization step (it does not
finish yet). So the force has a little bit
oscillation.
: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
: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
:FOR003: 3.ATOM 13.149 -5.650 0.462 11.864
:FOR003: 3.ATOM 12.744 -6.958 0.477 10.666
:FOR003: 3.ATOM 7.683 -1.765 0.153 7.476
:FOR003: 3.ATOM 6.239 -5.681 -0.155 -2.574
:FOR003: 3.ATOM 9.523 -7.118 -0.334 -6.318
:FOR003: 3.ATOM 8.574 -4.624 -0.479 -7.204
:FOR004: 4.ATOM 13.336 -10.788 0.424 -7.828
:FOR004: 4.ATOM 14.113 -11.064 0.465 -8.749
:FOR004: 4.ATOM 8.813 -7.202 0.214 -5.075
:FOR004: 4.ATOM 5.114 0.017 0.122 -5.113
:FOR004: 4.ATOM 6.266 1.913 0.081 -5.966
:FOR004: 4.ATOM 5.693 3.427 -0.043 -4.546
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