[Wien] structural minimization

[Lyudmila Dobysheva]

Dear WIEN-users,

I have done a structural minimization with a NEWT method
NEWT 0.10
 .0  .0  .0 1.0
3.0 3.0 3.0 1.0
1.5 1.5 1.5 1.0
3.0  .0  .0 1.0
 .0  .0  .0 1.0
 .0  .0  .0 1.0
 .0  .0  .0 1.0
The structure was constructed on a usual bcc-type lattice: one impurity in a 
32-atoms cell in FCC symmetry (the Fe31Sn_1.struct file is attached). The 
first step was normal, but the second one of the third atom looks strange for 
me:
Fe31Sn_1.struct:ATOM  -3: X=0.12500000 Y=0.12500000 Z=0.37500000
Fe31Sn_2.struct:ATOM  -3: X=0.12490905 Y=0.12490905 Z=0.37509095
Fe31Sn_3.struct:ATOM  -3: X=0.12473780 Y=0.12482875 Z=0.37517125
The forces were not unsymmetrical in the second iteration:
:FGL003:   3.ATOM                        -3.966         -3.966          3.966
:FGL003:   3.ATOM                        -3.502         -3.502          3.502
:FGL003:   3.ATOM                        -1.476         -3.910          3.909
Why the program took nonequal shifts and distorted the symmetry? After this 
step the nn program gives a change of symmetry and new nonequivalent atoms 
appeared.
I am attaching the outputM (there are 5 steps already) and Fe31Sn_3.struct
files. The version of WIEN is of 6 Oct.2004.

Best regards,
  Lyudmila Dobysheva 
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