[Wien] PORT, atomic position relaxation

Wed Aug 4 03:45:04 CEST 2004

I believe this spacegroup is P6/mmm in which case all your atoms are at
special positions and cannot be relaxed. I suspect that all your forces
are zero by symmetry.

On Tue, 3 Aug 2004, krutibas panda wrote:

> 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
>
>
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 2    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 3    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 4    ETEST: .0000030000000000   CTEST: .0000155
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 5    ETEST: .0000055000000000   CTEST: .0000058
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 6    ETEST: .0000035000000000   CTEST: .0000010
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 7    ETEST: .0000010000000000   CTEST: .0000005
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 8    ETEST: .0000015000000000   CTEST: .0000001
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 9    ETEST: .0000010000000000   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 10    ETEST: .0000010000000000   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 11    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 12    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 13    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 14    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 15    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 16    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 17    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 18    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 19    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 20    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 21    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 22    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 23    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 24    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 25    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 26    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 27    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 28    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 29    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 30    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 31    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 32    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 33    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 34    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 35    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 36    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 37    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 38    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 39    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> in cycle 40    ETEST: 0   CTEST: 0
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
>
>
> 	 	(min) status after run_lapw -I -fc 1.0 -i 40\: 3 -> exit
>
> _________________________________________________________________
> Overwhelmed by debt? Find out how to ‘Dig Yourself Out of Debt’ from MSN
> Money. http://special.msn.com/money/0407debt.armx
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------