[Wien] PORT, atomic position relaxation

[krutibas panda]

Dear Wien2k users,

I am having trouble in PORT output. I am trying to relax  the atomic 
position in my compound.
It has 2 non equivalent atom and a total of 3 atoms in the unit cell (191 
space group). The non equivalent atom positions are
Atom 1: 0.0, 0.0, 0.0
Atom2: 0.3333333, 0.666667, 0.5

I am trying to relax the second atom in all the x, y, z coordibates with the 
collowing case.inM.
PORT 2.0           #(PORT, NEWT, BFGS, MOLD, NOSE;  tolf (a4,f5.2))
0.0 0.0 0.0 0.7    # Atom1 (NOSE, MOLD:Masse, delta t, T, nose-frequency)
0.6 0.6 0.6 0.7    # Atom2 (NEWT: 1,2,3:delta, 4:eta(1=MOLD))

Here is the output i am  getting. I am kinda having a hard time figuring out 
why is it so. Is it because the DELTAS are big. I though PORT takes care of 
the DELTA values dynamically (while running). I would really appreciate your 
feedback.

Sincerely
Krutibas


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in cycle 4    ETEST: .0000030000000000   CTEST: .0000155
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in cycle 5    ETEST: .0000055000000000   CTEST: .0000058
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in cycle 6    ETEST: .0000035000000000   CTEST: .0000010
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	 	(min) status after run_lapw -I -fc 1.0 -i 40\: 3 -> exit

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