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

[Fecher, Gerhard]

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]" im Auftrag von "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
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