No subject
Wed Jul 6 14:13:09 CEST 2005
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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