[Wien] LAPW Crashes-Please help

Mon Jun 3 10:46:47 CEST 2013

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-marks at northwestern.edu>
> TO: "wien at zeus.theochem.tuwien.ac.at" <wien at 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 <ibr32 at 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-marks at northwestern.edu>
> To: A Mailing list for WIEN2k users <wien at 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 <ibr32 at 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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