[Wien] force in PORT

[Jack London]

Dear all


In the file drmngwien.f in SRC_mini, I changed the
line 
        V(33)=2d-4
to read
	V(33)=2d-6
and then recompile it.

when I relaxed surface with port method in case.inM 
(tolf: 5.0), sometime the force can't reach 5.0 but
the code gave "coverged" information in case.outputM
file. 

:FOR001:   1.ATOM  6.210  -4.106  -0.043  -4.658
:FOR002:   2.ATOM  3.246  -0.866  -0.149  -3.125
:FOR003:   3.ATOM  2.190  -1.992   0.046   0.909
:FOR004:   4.ATOM  2.807  -0.425   0.120  -2.772
:FOR005:   5.ATOM  3.807  -3.062  -0.015   2.262
:FOR006:   6.ATOM  0.665  -0.122  -0.005  -0.654
:FOR007:   7.ATOM  0.000  0.000   0.000   0.000
:FOR008:   8.ATOM  3.244  3.213   0.072  -0.440

Minimization Method: PORT
force converg.:natom,i   1   1 -0.4289D+01   5.0000
Converged
force converg.:natom,i   1   2 -0.1281D+01   5.0000
Converged
force converg.:natom,i   1   3 -0.4658D+01   5.0000
Converged
..........

On other case, the force is lower than 5.0 but the
"mini" is still active. 

:FOR001: 1.ATOM  5.962   5.864  -0.019  -1.077
:FOR001: 1.ATOM  4.960   4.906  -0.008  -0.732
(And other atoms' force are smaller than 5.0)

 Found            1  prior iterations
 Minimization Method: PORT
force converg.:natom,i   1   1  0.5124D+01   5.0000
Active
force converg.:natom,i   1   2  0.1471D+01   5.0000
Converged
force converg.:natom,i   1   3 -0.7320D+00   5.0000
Converged


Best Regards

Zhang


		
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