<div dir="ltr">Dear Wien2k Users<div>Thank you so much for your helping suggestions. There was a problem with structure. One of my friends make the structure and right now I found that structure is same as attached by <span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px">Gerhard. Again many thanks.</span></div>
<div><span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px">True Regards</span></div><div><span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px">M.Sajjad </span></div>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Feb 6, 2014 at 12:05 AM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Nevertheless, the structure is wrong as was already mentioned by Martin,<br>
the correct one is attached.<br>
The cif file is from the Pearson database and contains standardized crystallographic data and a reference on the origin.<br>
<br>
Maybe space group 152 was mixed with its enantiomorphous pair that is 154<br>
(to Martin: it is 1/6 in space group 154)<br>
<div class="im"><br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;Laurence Marks [<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>]<br>
</div>Gesendet: Mittwoch, 5. Februar 2014 19:22<br>
Cc: A Mailing list for WIEN2k users<br>
<div class="HOEnZb"><div class="h5">Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?<br>
<br>
Line 303 of nn.f can be changed to<br>
<br>
IF((DIST.LT..001).and.(K.eq.index)) GO TO 110<br>
<br>
Note: this will now trap many cases with inappropriate precision with<br>
1/3, 5/6 or similar.<br>
<br>
On Wed, Feb 5, 2014 at 12:06 PM, Laurence Marks<br>
<<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br>
> Correction, I thought I found the bug but was wrong.<br>
><br>
> On Wed, Feb 5, 2014 at 11:24 AM, Laurence Marks<br>
> <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br>
>> There is a bug in SRC_nn, somehow associated with the subroutine ORD2<br>
>> (probably an array that goes out of bounds). I will send a patch to<br>
>> Peter for him to check.<br>
>><br>
>> On Wed, Feb 5, 2014 at 10:48 AM, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:<br>
>>> The Te (prototype Se,hP3,152) structure has the Pearsonsymbol hP3 but the structure file contains 6 atoms,<br>
>>> the Wyckoff position is 3a and that has a multiplicity of 3 and not of 6.<br>
>>> I guess the z-parameter or anything else is wrong with the structure<br>
>>> that is most probably not a bug in the program<br>
>>><br>
>>> Ciao<br>
>>> Gerhard<br>
>>><br>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
>>> "I think the problem, to be quite honest with you,<br>
>>> is that you have never actually known what the question is."<br>
>>><br>
>>> ====================================<br>
>>> Dr. Gerhard H. Fecher<br>
>>> Institut of Inorganic and Analytical Chemistry<br>
>>> Johannes Gutenberg - University<br>
>>> 55099 Mainz<br>
>>> ________________________________________<br>
>>> Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;Laurence Marks [<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>]<br>
>>> Gesendet: Mittwoch, 5. Februar 2014 17:00<br>
>>> An: A Mailing list for WIEN2k users<br>
>>> Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?<br>
>>><br>
>>> You are right, there seems to be a nn bug. This may explain everything<br>
>>> including the LOPW exhausted error.<br>
>>><br>
>>> On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva <<a href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a>> wrote:<br>
>>>> On 05.02.2014 14:29, Muhammad Sajjad wrote:<br>
>>>>> I am running SCF calculations for Se (structure is attached) with WCGGA<br>
>>>>> and LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves<br>
>>>>> exhausted) appear...<br>
>>>>> Then I used LSDA and tis time the error arises in LAPW 1 and its<br>
>>>><br>
>>>> It is rather strange that program cannot find the error at the stage of<br>
>>>> initialization, because let's see: atoms 1 and 5, 2 and 4, 3 and 6 are<br>
>>>> very-very close<br>
>>>> ATOM -1: X=0.26900000 Y=0.00000000 Z=0.83330000<br>
>>>> MULT= 6 ISPLIT= 8<br>
>>>> -1: X=0.00000000 Y=0.26900000 Z=0.16663333<br>
>>>> -1: X=0.73100000 Y=0.73100000 Z=0.49996667<br>
>>>> -1: X=0.00000000 Y=0.26900000 Z=0.16670000<br>
>>>> -1: X=0.26900000 Y=0.00000000 Z=0.83336667<br>
>>>> -1: X=0.73100000 Y=0.73100000 Z=0.50003333<br>
>>>><br>
>>>> I'd say this is almost bug of nn.<br>
>>>><br>
>>>> Best wishes<br>
>>>> Lyudmila Dobysheva<br>
>>>> ------------------------------------------------------------------<br>
>>>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.<br>
>>>> 426001 Izhevsk, ul.Kirova 132<br>
>>>> RUSSIA<br>
>>>> ------------------------------------------------------------------<br>
>>>> Tel.:7(3412) 218988(office), 722529(Fax)<br>
>>>> E-mail: <a href="mailto:lyu@ftiudm.ru">lyu@ftiudm.ru</a>, <a href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a> (office)<br>
>>>> <a href="mailto:lyuka17@gmail.com">lyuka17@gmail.com</a> (home)<br>
>>>> Skype: lyuka17 (home), lyuka18 (office)<br>
>>>> <a href="http://fti.udm.ru/content/view/25/103/lang,english/" target="_blank">http://fti.udm.ru/content/view/25/103/lang,english/</a><br>
>>>> ------------------------------------------------------------------<br>
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>>>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>>><br>
>>><br>
>>><br>
>>> --<br>
>>> Professor Laurence Marks<br>
>>> Department of Materials Science and Engineering<br>
>>> Northwestern University<br>
>>> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
>>> "Research is to see what everybody else has seen, and to think what<br>
>>> nobody else has thought"<br>
>>> Albert Szent-Gyorgi<br>
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>><br>
>><br>
>><br>
>> --<br>
>> Professor Laurence Marks<br>
>> Department of Materials Science and Engineering<br>
>> Northwestern University<br>
>> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
>> "Research is to see what everybody else has seen, and to think what<br>
>> nobody else has thought"<br>
>> Albert Szent-Gyorgi<br>
><br>
><br>
><br>
> --<br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
<br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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<br></blockquote></div><br></div>