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

Wed Feb 5 20:05:33 CET 2014

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/
>>>> ------------------------------------------------------------------
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>>
>>> --
>>> 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
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>> --
>> 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
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test.struct
Type: application/octet-stream
Size: 1155 bytes
Desc: test.struct
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140205/76b87094/attachment.dll>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Te_P3121_152.cif
Type: x-unknown/x-cif
Size: 5047 bytes
Desc: Te_P3121_152.cif
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140205/76b87094/attachment.bin>