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

[Laurence Marks]

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
>>> _______________________________________________
>>> Wien mailing list
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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