Dear Alex,
assuming that the other atoms are ok (I didn't check) you could
- remove the troubling Pt3 from the struct file
- use supercell to generate a 1*1*2 supercell (at the very least)
- use structedit to insert Pt3 in half of its positions there
- check with your favorite structure viewer if everything is where it
should be.
Be aware of the limitations (see UG): you describe a (probably) random
structure by a periodic one! At least test if the observable you are
interested in depends on which periodic structure you use by calculating
with various supercells. Do a structural relaxation (if it fits in your
computer), etc. pp.
... and keep fingers crossed
Martin Pieper
Am 31.05.2013 22:20, schrieb Alex Animalu:
Dear Prof. Laurence,
Yes. Pt3 has 50% occupancy. Please, guide me on how to get the
structure file correctly.
Thanks for your help.
FROM: Laurence Marks <l-ma...@northwestern.edu>
TO: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>
SENT: Friday, May 31, 2013 3:58 PM
SUBJECT: Re: [Wien] LAPW Crashes-Please help
And it is obviously wrong, as I said, unless atom Pt3 has 50%
occupancy.
On Fri, May 31, 2013 at 2:34 PM, Alex Animalu <ib...@yahoo.com> wrote:
Dear Lawrence,
I used an XRD data from experiment. The space group they gave is P-1
(sg.
No. 2). Please, your help will be highly appreciated.
The exact XRD data is shown below:
Unit cell parameters a=8.759(4) °A , b=8.759(4) °A , c=10.641(5) °A , V
=788.1(6) °A3
alpha=94.744(5), beta=104.335(5), gamma=90.044(3)
site Wyck x/a y/b z/c
Ca1 2i 0.3655(4) 0.1218(4) 0.2330(4)
Ca2 2i 0.7745(4) -0.0751(4) 0.2352(4)
Ca3 2i 0.4386(4) 0.4798(4) 0.7947(4)
Ca4 2i 0.0284(4) 0.6810(4) 0.7658(4)
Ca5 2i 0.1688(4) 0.7278(4) 0.2336(4)
Fe1 2i 0.1521(7) 0.5495(8) 0.5001(6)
Fe2 2i 0.2521(7 0.2518(7) 0.4986(6)
Fe3 2i 0.3494(5) -0.0501(6) 0.5004(4)
Fe4 2i 0.0498(7) -0.1517(7) 0.4977(5)
Fe5 2i 0.4516(8) 0.6481(9) 0.5012(8)
Pt1 2i 0 0.5 0
Pt2 2i 0.5 0 0
Pt3 2i -0.01687(17) -0.00552(17) -0.05612(16)
As1 2i 0.11089(19) 0.03715(19) 0.36734(18)
As2 2i 0.50913(19) -0.16606(19) 0.36329(18)
As3 2i 0.70762(19) 0.23873(19) 0.36320(18)
As4 2i 0.68943(19) 0.56295(19) 0.63737(17)
As5 2i 0.09241(19) 0.36517(19) 0.63661(18)
As6 2i 0.7344(2) 0.40095(19) 0.00012(19)
As7 2i 0.4011(2) 0.2652(2) -0.00063(19)
As8 2i 0.2432(2) 0.8819(2) -0.0001(2)
As9 2i 0.1184(2) 0.2435(2) -0.0001(2)
From: Laurence Marks <l-ma...@northwestern.edu>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Sent: Friday, May 31, 2013 12:57 PM
Subject: Re: [Wien] LAPW Crashes-Please help
There is a mistake in your structure file. If you look at it you will
find that atom 13 is inversion symmetry related to itself at a
distance of 1.15 Angstroms, which is unreasonable. Did you straight
input a cif file which had partial occupancies? Wien2k does not
understand these (perhaps worth a patch by someone). You will need to
work through what it really should be, perhaps reducing the symmetry
or something else; maybe you have the wrong spacegroup.
N.B., as a general rule I suggest looking at the struct file with a
viewer. In far too many cases bad structures is is the source of
problems. Xcrygren is OK although I prefer Atoms and there are a few
others on the web.
On Fri, May 31, 2013 at 11:34 AM, Alex Animalu <ib...@yahoo.com> wrote:
Dear All,
I am using Wienk-2012 version and my structure is triclinic which does
not
even complete one cycle as it crashes in the lapw1 with error "no
energy
limit found for L = 0". It doesn't even specify for which of the atoms
this
occurs. I have searched the mailing list and tried every suggestions,
none
helped. Obvious reasons for this has mainly be linked to the structure
file.
Kindly see as attached my struct file. I have one question here. As it
is
stated in the UG, heavier atoms should have bigger RMT. This is not the
case
in this structure file which I obtained using setrmt. For instance,
that
for
Pt is far less than that for O.
Please your kindly help will be highly appreciated.
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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[2]
Links:
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