[Wien] Persisting LOPW and LAPW1 errors - bug of nn?

Muhammad Sajjad sajjadpu at gmail.com
Thu Feb 6 03:02:03 CET 2014 

Dear Wien2k Users
Thank you so much for your helping suggestions. There was a problem with
structure. One of my friends make the structure and right now I found that
structure is same as attached by Gerhard. Again many thanks.

True Regards
M.Sajjad


On Thu, Feb 6, 2014 at 12:05 AM, Fecher, Gerhard <fecher at uni-mainz.de>wrote:

> Nevertheless, the structure is wrong as was already mentioned by Martin,
> the correct one is attached.
> The cif file is from the Pearson database and contains standardized
> crystallographic data and a reference on the origin.
>
> Maybe space group 152 was mixed with its enantiomorphous pair that is 154
> (to Martin: it is 1/6 in space group 154)
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]&quot; im Auftrag von
> &quot;Laurence Marks [L-marks at northwestern.edu]
> Gesendet: Mittwoch, 5. Februar 2014 19:22
> Cc: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
>
> Line 303 of nn.f can be changed to
>
>       IF((DIST.LT..001).and.(K.eq.index)) GO TO 110
>
> Note: this will now trap many cases with inappropriate precision with
> 1/3, 5/6 or similar.
>
> On Wed, Feb 5, 2014 at 12:06 PM, Laurence Marks
> <L-marks at northwestern.edu> wrote:
> > Correction, I thought I found the bug but was wrong.
> >
> > On Wed, Feb 5, 2014 at 11:24 AM, Laurence Marks
> > <L-marks at northwestern.edu> wrote:
> >> There is a bug in SRC_nn, somehow associated with the subroutine ORD2
> >> (probably an array that goes out of bounds). I will send a patch to
> >> Peter for him to check.
> >>
> >> On Wed, Feb 5, 2014 at 10:48 AM, Fecher, Gerhard <fecher at uni-mainz.de>
> wrote:
> >>> The Te (prototype Se,hP3,152) structure has the Pearsonsymbol hP3 but
> the structure file contains 6 atoms,
> >>> the Wyckoff position is 3a and that has a multiplicity of 3 and not of
> 6.
> >>> I guess the z-parameter or anything else is wrong with the structure
> >>> that is most probably not a bug in the program
> >>>
> >>> Ciao
> >>> Gerhard
> >>>
> >>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> >>> "I think the problem, to be quite honest with you,
> >>> is that you have never actually known what the question is."
> >>>
> >>> ====================================
> >>> Dr. Gerhard H. Fecher
> >>> Institut of Inorganic and Analytical Chemistry
> >>> Johannes Gutenberg - University
> >>> 55099 Mainz
> >>> ________________________________________
> >>> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]&quot; im Auftrag von
> &quot;Laurence Marks [L-marks at northwestern.edu]
> >>> Gesendet: Mittwoch, 5. Februar 2014 17:00
> >>> An: A Mailing list for WIEN2k users
> >>> Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
> >>>
> >>> You are right, there seems to be a nn bug. This may explain everything
> >>> including the LOPW exhausted error.
> >>>
> >>> On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva <lyuka17 at mail.ru>
> wrote:
> >>>> On 05.02.2014 14:29, Muhammad Sajjad wrote:
> >>>>> I am running SCF calculations for Se (structure is attached) with
> WCGGA
> >>>>> and LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan
> waves
> >>>>> exhausted) appear...
> >>>>> Then I used LSDA and tis time the error arises in LAPW 1 and its
> >>>>
> >>>> It is rather strange that program cannot find the error at the stage
> of
> >>>> initialization, because let's see: atoms 1 and 5, 2 and 4, 3 and 6 are
> >>>> very-very close
> >>>> ATOM  -1: X=0.26900000 Y=0.00000000 Z=0.83330000
> >>>>            MULT= 6          ISPLIT= 8
> >>>>        -1: X=0.00000000 Y=0.26900000 Z=0.16663333
> >>>>        -1: X=0.73100000 Y=0.73100000 Z=0.49996667
> >>>>        -1: X=0.00000000 Y=0.26900000 Z=0.16670000
> >>>>        -1: X=0.26900000 Y=0.00000000 Z=0.83336667
> >>>>        -1: X=0.73100000 Y=0.73100000 Z=0.50003333
> >>>>
> >>>> I'd say this is almost bug of nn.
> >>>>
> >>>> Best wishes
> >>>>    Lyudmila Dobysheva
> >>>> ------------------------------------------------------------------
> >>>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> >>>> 426001 Izhevsk, ul.Kirova 132
> >>>> RUSSIA
> >>>> ------------------------------------------------------------------
> >>>> Tel.:7(3412) 218988(office), 722529(Fax)
> >>>> E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
> >>>>          lyuka17 at gmail.com (home)
> >>>> Skype:  lyuka17 (home), lyuka18 (office)
> >>>> http://fti.udm.ru/content/view/25/103/lang,english/
> >>>> ------------------------------------------------------------------
> >>>> _______________________________________________
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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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> >>
> >>
> >>
> >> --
> >> 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
> >
> >
> >
> > --
> > 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
>
>
>
> --
> 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
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