[Wien] PORT, atomic position relaxation
krutibas panda
krutibas at hotmail.com
Wed Aug 4 20:01:28 CEST 2004
Dr. Marks,
Thank you very much for your prompt reply. I have one more question.
For example, if i have a compound belonging to space group 191 (P6/mmm), i
cant relax atomic positions for the special positions.
What if i have a compound belonging to space group 62(Pnma) having 2
non-equivalent atoms in the following positions.
Atom1: 0.177, 0.25, 0.123
Atom2: 0.029, 0.25, 0.603
As you can see the special position for both the atoms is the "y" position
(1/4). So i should be able to relax the other atomic positions. So my
question is if i deform the unit cell in the principal crystallographic
direction (just changing a, b or c, not changing the symmetry, the
spacegroup remains 62, Pnma). Then i should be able to relax the x and z
position. Does that mean i wont be able to relax the "y" coordinate in any
of these cases.
I would appreciate your reply
Thank you
sincerely,
Krutibas
>From: "L. D. Marks" <L-marks at northwestern.edu>
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] PORT, atomic position relaxation
>Date: Tue, 3 Aug 2004 20:45:04 -0500 (CDT)
>
>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
> >
> > _________________________________________________________________
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> >
> > _______________________________________________
> > 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
>-----------------------------------------------
>
>
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>Wien at zeus.theochem.tuwien.ac.at
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