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

[Laurence Marks]

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
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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