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

[Laurence Marks]

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
>> ------------------------------------------------------------------
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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